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_600-143fb693/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_600-143fb693/inputs/seq.fa: 2 curr_seq: _UUUUCGUAGAGACAGGUUCUU_ curr_seq: _AAGAACCUGUCUCUACGAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUCGUAGAGACAGGUUCUU chainId: B, chainSeq: AAGAACCUGUCUCUACGAAAA 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_600-143fb693/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_600-143fb693/inputs/seq.fa: 2 curr_seq: _UUUUCGUAGAGACAGGUUCUU_ curr_seq: _AAGAACCUGUCUCUACGAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUCGUAGAGACAGGUUCUU chainId: B, chainSeq: AAGAACCUGUCUCUACGAAAA 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_600-143fb693/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_600-143fb693/inputs/seq.fa: 2 curr_seq: _UUUUCGUAGAGACAGGUUCUU_ curr_seq: _AAGAACCUGUCUCUACGAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUCGUAGAGACAGGUUCUU chainId: B, chainSeq: AAGAACCUGUCUCUACGAAAA 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_600-143fb693/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_600-143fb693/inputs/seq.fa: 2 curr_seq: _UUUUCGUAGAGACAGGUUCUU_ curr_seq: _AAGAACCUGUCUCUACGAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUCGUAGAGACAGGUUCUU chainId: B, chainSeq: AAGAACCUGUCUCUACGAAAA 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_600-143fb693/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_600-143fb693/inputs/seq.fa: 2 curr_seq: _UUUUCGUAGAGACAGGUUCUU_ curr_seq: _AAGAACCUGUCUCUACGAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUCGUAGAGACAGGUUCUU chainId: B, chainSeq: AAGAACCUGUCUCUACGAAAA 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_600-143fb693/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_600-143fb693/inputs/seq.fa: 2 curr_seq: _UUUUCGUAGAGACAGGUUCUU_ curr_seq: _AAGAACCUGUCUCUACGAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUCGUAGAGACAGGUUCUU chainId: B, chainSeq: AAGAACCUGUCUCUACGAAAA 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_600-143fb693/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_600-143fb693/inputs/seq.fa: 2 curr_seq: _UUUUCGUAGAGACAGGUUCUU_ curr_seq: _AAGAACCUGUCUCUACGAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUCGUAGAGACAGGUUCUU chainId: B, chainSeq: AAGAACCUGUCUCUACGAAAA 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_600-143fb693/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_600-143fb693/inputs/seq.fa: 2 curr_seq: _UUUUCGUAGAGACAGGUUCUU_ curr_seq: _AAGAACCUGUCUCUACGAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUCGUAGAGACAGGUUCUU chainId: B, chainSeq: AAGAACCUGUCUCUACGAAAA 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_600-143fb693/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_600-143fb693/inputs/seq.fa: 2 curr_seq: _UUUUCGUAGAGACAGGUUCUU_ curr_seq: _AAGAACCUGUCUCUACGAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUCGUAGAGACAGGUUCUU chainId: B, chainSeq: AAGAACCUGUCUCUACGAAAA 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_600-143fb693/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_600-143fb693/inputs/seq.fa: 2 curr_seq: _UUUUCGUAGAGACAGGUUCUU_ curr_seq: _AAGAACCUGUCUCUACGAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUCGUAGAGACAGGUUCUU chainId: B, chainSeq: AAGAACCUGUCUCUACGAAAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 655.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877185 (E_RNA) where: Base-Base interactions energy: 0.499 where: short stacking energy: 0.499 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: 754.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.894 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 655.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877185 (E_RNA) where: Base-Base interactions energy: 0.499 where: short stacking energy: 0.499 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: 754.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 655.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877185 (E_RNA) where: Base-Base interactions energy: 0.499 where: short stacking energy: 0.499 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: 754.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.894 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 655.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877185 (E_RNA) where: Base-Base interactions energy: 0.499 where: short stacking energy: 0.499 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: 754.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.894 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 655.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877185 (E_RNA) where: Base-Base interactions energy: 0.499 where: short stacking energy: 0.499 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: 754.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.894 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 655.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877185 (E_RNA) where: Base-Base interactions energy: 0.499 where: short stacking energy: 0.499 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: 754.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.894 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 655.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877185 (E_RNA) where: Base-Base interactions energy: 0.499 where: short stacking energy: 0.499 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: 754.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 655.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877185 (E_RNA) where: Base-Base interactions energy: 0.499 where: short stacking energy: 0.499 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: 754.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 655.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877185 (E_RNA) where: Base-Base interactions energy: 0.499 where: short stacking energy: 0.499 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: 754.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.894 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 655.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877185 (E_RNA) where: Base-Base interactions energy: 0.499 where: short stacking energy: 0.499 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: 754.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -407.605706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.605706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.387410 (E_RNA) where: Base-Base interactions energy: -307.852 where: short stacking energy: -94.658 Base-Backbone interact. energy: -0.413 local terms energy: -106.125523 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -326.903988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.903988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.745661 (E_RNA) where: Base-Base interactions energy: -228.080 where: short stacking energy: -86.817 Base-Backbone interact. energy: -0.081 local terms energy: -113.628594 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 12.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -372.182808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.182808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.448532 (E_RNA) where: Base-Base interactions energy: -270.468 where: short stacking energy: -91.890 Base-Backbone interact. energy: 1.781 local terms energy: -117.832156 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 13.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -326.843663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.843663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.400027 (E_RNA) where: Base-Base interactions energy: -231.454 where: short stacking energy: -75.553 Base-Backbone interact. energy: -0.591 local terms energy: -106.965456 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 11.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -341.052366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.052366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.728919 (E_RNA) where: Base-Base interactions energy: -250.787 where: short stacking energy: -74.953 Base-Backbone interact. energy: -0.444 local terms energy: -98.498046 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -308.532601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.532601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.352525 (E_RNA) where: Base-Base interactions energy: -229.329 where: short stacking energy: -85.730 Base-Backbone interact. energy: -0.401 local terms energy: -95.365439 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 15.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -334.832846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.832846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.548333 (E_RNA) where: Base-Base interactions energy: -231.202 where: short stacking energy: -84.494 Base-Backbone interact. energy: 0.404 local terms energy: -112.749696 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 8.715 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -320.170410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.170410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.784004 (E_RNA) where: Base-Base interactions energy: -248.312 where: short stacking energy: -102.562 Base-Backbone interact. energy: 4.340 local terms energy: -102.472894 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 25.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -258.362925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.362925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.200002 (E_RNA) where: Base-Base interactions energy: -167.495 where: short stacking energy: -59.797 Base-Backbone interact. energy: -0.124 local terms energy: -104.117471 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -226.533847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.533847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.674668 (E_RNA) where: Base-Base interactions energy: -155.626 where: short stacking energy: -61.916 Base-Backbone interact. energy: -0.219 local terms energy: -94.615324 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -15.308 Dist. restrs. and SS energy: 23.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -403.754897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.754897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.119116 (E_RNA) where: Base-Base interactions energy: -291.461 where: short stacking energy: -87.073 Base-Backbone interact. energy: -0.270 local terms energy: -117.787936 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -393.092660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.092660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.675982 (E_RNA) where: Base-Base interactions energy: -284.000 where: short stacking energy: -92.377 Base-Backbone interact. energy: -0.586 local terms energy: -114.089650 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -355.403475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.403475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.831624 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -87.378 Base-Backbone interact. energy: -0.521 local terms energy: -118.534126 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -417.562915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.562915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.887640 (E_RNA) where: Base-Base interactions energy: -310.185 where: short stacking energy: -116.230 Base-Backbone interact. energy: -0.221 local terms energy: -116.481705 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -370.747693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.747693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.877059 (E_RNA) where: Base-Base interactions energy: -278.457 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.785 local terms energy: -105.635186 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 14.129 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -396.355136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.355136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.909220 (E_RNA) where: Base-Base interactions energy: -275.592 where: short stacking energy: -107.609 Base-Backbone interact. energy: -0.290 local terms energy: -133.733256 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 12.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -325.196529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.196529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.121929 (E_RNA) where: Base-Base interactions energy: -227.383 where: short stacking energy: -94.302 Base-Backbone interact. energy: -0.424 local terms energy: -105.314845 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -343.268466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.268466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.163189 (E_RNA) where: Base-Base interactions energy: -252.389 where: short stacking energy: -94.247 Base-Backbone interact. energy: 0.238 local terms energy: -104.025194 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 12.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -364.819834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.819834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.413413 (E_RNA) where: Base-Base interactions energy: -265.877 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.092 local terms energy: -107.444093 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -263.400452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.400452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.742290 (E_RNA) where: Base-Base interactions energy: -220.303 where: short stacking energy: -88.284 Base-Backbone interact. energy: -0.406 local terms energy: -65.033785 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -5.857 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 22.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -448.442856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.442856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.755837 (E_RNA) where: Base-Base interactions energy: -334.084 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.109 local terms energy: -117.563156 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -404.671025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.671025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.141479 (E_RNA) where: Base-Base interactions energy: -295.173 where: short stacking energy: -96.374 Base-Backbone interact. energy: 1.063 local terms energy: -115.031381 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -444.216581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.216581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.127543 (E_RNA) where: Base-Base interactions energy: -325.565 where: short stacking energy: -105.317 Base-Backbone interact. energy: -0.202 local terms energy: -119.360364 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -29.407 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -371.150088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.150088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.566705 (E_RNA) where: Base-Base interactions energy: -268.158 where: short stacking energy: -103.760 Base-Backbone interact. energy: -0.357 local terms energy: -112.281756 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -441.696800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.696800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.351282 (E_RNA) where: Base-Base interactions energy: -319.065 where: short stacking energy: -124.979 Base-Backbone interact. energy: -0.652 local terms energy: -128.634035 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -365.324953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.324953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.609116 (E_RNA) where: Base-Base interactions energy: -265.949 where: short stacking energy: -105.528 Base-Backbone interact. energy: -0.119 local terms energy: -108.691881 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -426.970050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.970050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.978410 (E_RNA) where: Base-Base interactions energy: -308.178 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.321 local terms energy: -126.479721 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 8.008 (S_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: 4 Temperature: 1.250000 Total energy: -346.272946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.272946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.491410 (E_RNA) where: Base-Base interactions energy: -262.464 where: short stacking energy: -93.434 Base-Backbone interact. energy: -1.306 local terms energy: -98.164863 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 15.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -391.908036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.908036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.963994 (E_RNA) where: Base-Base interactions energy: -299.898 where: short stacking energy: -117.682 Base-Backbone interact. energy: -0.950 local terms energy: -104.115505 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 13.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -342.751348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.751348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.963355 (E_RNA) where: Base-Base interactions energy: -247.856 where: short stacking energy: -91.776 Base-Backbone interact. energy: -0.938 local terms energy: -112.828017 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 15.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -464.018631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.018631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.471162 (E_RNA) where: Base-Base interactions energy: -340.104 where: short stacking energy: -111.874 Base-Backbone interact. energy: -0.241 local terms energy: -127.126113 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -466.376625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.376625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815363 (E_RNA) where: Base-Base interactions energy: -340.631 where: short stacking energy: -128.210 Base-Backbone interact. energy: -0.417 local terms energy: -132.767582 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -36.886 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -396.955331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.955331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.342152 (E_RNA) where: Base-Base interactions energy: -282.376 where: short stacking energy: -94.118 Base-Backbone interact. energy: -0.796 local terms energy: -120.169219 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -461.565671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.565671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.906123 (E_RNA) where: Base-Base interactions energy: -328.022 where: short stacking energy: -122.394 Base-Backbone interact. energy: -1.059 local terms energy: -137.824991 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -401.504111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.504111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.082165 (E_RNA) where: Base-Base interactions energy: -295.319 where: short stacking energy: -98.683 Base-Backbone interact. energy: 4.668 local terms energy: -114.430940 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -451.847660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.847660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.043612 (E_RNA) where: Base-Base interactions energy: -331.599 where: short stacking energy: -121.121 Base-Backbone interact. energy: -0.755 local terms energy: -126.689222 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -367.404492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.404492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.380912 (E_RNA) where: Base-Base interactions energy: -269.993 where: short stacking energy: -97.772 Base-Backbone interact. energy: -0.565 local terms energy: -115.389075 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 15.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -385.562498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.562498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.006025 (E_RNA) where: Base-Base interactions energy: -285.090 where: short stacking energy: -97.023 Base-Backbone interact. energy: -0.216 local terms energy: -109.700262 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 9.444 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -371.644547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.644547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.259977 (E_RNA) where: Base-Base interactions energy: -279.708 where: short stacking energy: -104.341 Base-Backbone interact. energy: -0.792 local terms energy: -108.760574 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 17.615 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -339.549095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.549095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.433068 (E_RNA) where: Base-Base interactions energy: -255.718 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.308 local terms energy: -98.148808 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 13.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -468.315724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.315724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.360620 (E_RNA) where: Base-Base interactions energy: -338.482 where: short stacking energy: -111.812 Base-Backbone interact. energy: -0.130 local terms energy: -131.749567 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -28.935 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: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -472.805550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.805550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.171498 (E_RNA) where: Base-Base interactions energy: -334.849 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.468 local terms energy: -142.854952 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 5.366 (S_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: -458.908216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.908216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.466257 (E_RNA) where: Base-Base interactions energy: -328.962 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.373 local terms energy: -138.130792 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 8.558 (S_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: 6 Temperature: 1.050000 Total energy: -390.397638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.397638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.846426 (E_RNA) where: Base-Base interactions energy: -280.873 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.422 local terms energy: -113.550927 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -26.632 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -440.789792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.789792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.417680 (E_RNA) where: Base-Base interactions energy: -307.497 where: short stacking energy: -127.229 Base-Backbone interact. energy: -1.274 local terms energy: -138.646848 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -435.798484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.798484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.688225 (E_RNA) where: Base-Base interactions energy: -326.405 where: short stacking energy: -106.293 Base-Backbone interact. energy: 2.957 local terms energy: -117.738295 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -404.600911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.600911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.299690 (E_RNA) where: Base-Base interactions energy: -309.127 where: short stacking energy: -107.558 Base-Backbone interact. energy: -0.443 local terms energy: -101.729034 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 6.699 (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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -438.261229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.261229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.415118 (E_RNA) where: Base-Base interactions energy: -332.576 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.256 local terms energy: -117.583005 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 12.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -397.316614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.316614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.892436 (E_RNA) where: Base-Base interactions energy: -287.082 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.580 local terms energy: -122.460252 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 11.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -342.339007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.339007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.124719 (E_RNA) where: Base-Base interactions energy: -258.179 where: short stacking energy: -96.872 Base-Backbone interact. energy: 0.513 local terms energy: -105.457902 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 20.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -488.710813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.710813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.966875 (E_RNA) where: Base-Base interactions energy: -358.567 where: short stacking energy: -119.485 Base-Backbone interact. energy: 1.254 local terms energy: -133.654154 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -472.661028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.661028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.342351 (E_RNA) where: Base-Base interactions energy: -333.796 where: short stacking energy: -128.805 Base-Backbone interact. energy: -0.031 local terms energy: -144.515185 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -483.265050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.265050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.244528 (E_RNA) where: Base-Base interactions energy: -351.818 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.156 local terms energy: -136.270150 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 4.979 (S_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: 7 Temperature: 1.050000 Total energy: -465.586730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.586730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.217151 (E_RNA) where: Base-Base interactions energy: -338.534 where: short stacking energy: -131.385 Base-Backbone interact. energy: -0.169 local terms energy: -132.513593 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 5.630 (S_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: 7 Temperature: 1.100000 Total energy: -398.816412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.816412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.352534 (E_RNA) where: Base-Base interactions energy: -288.889 where: short stacking energy: -106.198 Base-Backbone interact. energy: -0.506 local terms energy: -121.122069 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 10.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -477.245749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.245749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.377488 (E_RNA) where: Base-Base interactions energy: -353.331 where: short stacking energy: -138.520 Base-Backbone interact. energy: -0.157 local terms energy: -125.888811 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 2.132 (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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -410.001849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.001849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.408976 (E_RNA) where: Base-Base interactions energy: -315.768 where: short stacking energy: -109.404 Base-Backbone interact. energy: -0.207 local terms energy: -99.775874 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -455.494281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.494281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.954283 (E_RNA) where: Base-Base interactions energy: -331.581 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.463 local terms energy: -131.911068 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -39.452 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -365.625992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.625992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.477252 (E_RNA) where: Base-Base interactions energy: -259.909 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.899 local terms energy: -116.460044 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 10.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -403.029395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.029395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.156860 (E_RNA) where: Base-Base interactions energy: -290.228 where: short stacking energy: -106.124 Base-Backbone interact. energy: -0.688 local terms energy: -123.241012 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 11.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -481.445238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.445238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.874295 (E_RNA) where: Base-Base interactions energy: -352.630 where: short stacking energy: -126.196 Base-Backbone interact. energy: -0.008 local terms energy: -131.236285 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 2.429 (S_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: 8 Temperature: 0.950000 Total energy: -458.659022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.659022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.892929 (E_RNA) where: Base-Base interactions energy: -338.209 where: short stacking energy: -116.488 Base-Backbone interact. energy: -0.010 local terms energy: -127.673561 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -489.632326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.632326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.682425 (E_RNA) where: Base-Base interactions energy: -355.605 where: short stacking energy: -134.337 Base-Backbone interact. energy: -0.138 local terms energy: -135.939229 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -483.808932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.808932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.704863 (E_RNA) where: Base-Base interactions energy: -359.444 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.151 local terms energy: -126.110177 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -500.755507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.755507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.577260 (E_RNA) where: Base-Base interactions energy: -351.085 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.306 local terms energy: -150.336504 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -407.721787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.721787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.225841 (E_RNA) where: Base-Base interactions energy: -296.158 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.708 local terms energy: -119.360063 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -466.355002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.355002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.543923 (E_RNA) where: Base-Base interactions energy: -338.151 where: short stacking energy: -127.746 Base-Backbone interact. energy: -0.777 local terms energy: -135.615896 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 8.189 (S_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: 8 Temperature: 1.250000 Total energy: -406.390884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.390884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.841277 (E_RNA) where: Base-Base interactions energy: -303.854 where: short stacking energy: -118.368 Base-Backbone interact. energy: -0.391 local terms energy: -114.595763 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 12.450 (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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -448.383242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.383242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.661315 (E_RNA) where: Base-Base interactions energy: -331.342 where: short stacking energy: -125.995 Base-Backbone interact. energy: -0.354 local terms energy: -122.965967 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -351.941470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.941470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.155400 (E_RNA) where: Base-Base interactions energy: -242.538 where: short stacking energy: -99.108 Base-Backbone interact. energy: -0.569 local terms energy: -121.048914 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 12.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -471.888220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.888220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.429348 (E_RNA) where: Base-Base interactions energy: -337.458 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.006 local terms energy: -140.964724 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 6.541 (S_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: 9 Temperature: 0.950000 Total energy: -488.172600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.172600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.290056 (E_RNA) where: Base-Base interactions energy: -362.861 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.506 local terms energy: -130.923128 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -470.631245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.631245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.381080 (E_RNA) where: Base-Base interactions energy: -339.817 where: short stacking energy: -129.405 Base-Backbone interact. energy: -0.006 local terms energy: -134.557827 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 3.750 (S_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: 9 Temperature: 1.050000 Total energy: -506.669934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.669934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.151623 (E_RNA) where: Base-Base interactions energy: -358.425 where: short stacking energy: -127.580 Base-Backbone interact. energy: -0.061 local terms energy: -148.665553 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -37.765 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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -471.084205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.084205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.374762 (E_RNA) where: Base-Base interactions energy: -349.145 where: short stacking energy: -130.119 Base-Backbone interact. energy: -0.237 local terms energy: -130.992504 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -36.554 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: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -451.704140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.251287 (E_RNA) where: Base-Base interactions energy: -325.271 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.273 local terms energy: -133.706688 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 7.547 (S_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: 9 Temperature: 1.200000 Total energy: -397.082879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.082879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.097842 (E_RNA) where: Base-Base interactions energy: -286.686 where: short stacking energy: -107.569 Base-Backbone interact. energy: -1.178 local terms energy: -118.233974 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -474.895016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.895016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.136761 (E_RNA) where: Base-Base interactions energy: -347.290 where: short stacking energy: -128.488 Base-Backbone interact. energy: 1.089 local terms energy: -131.935569 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -408.009515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.009515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.270044 (E_RNA) where: Base-Base interactions energy: -305.731 where: short stacking energy: -114.391 Base-Backbone interact. energy: 0.053 local terms energy: -120.592165 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 18.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -414.423619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.423619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.992988 (E_RNA) where: Base-Base interactions energy: -311.582 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.056 local terms energy: -116.354699 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 13.569 (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: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -513.497696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.497696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.793055 (E_RNA) where: Base-Base interactions energy: -373.261 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.163 local terms energy: -145.368944 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -38.653 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -481.436123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.075407 (E_RNA) where: Base-Base interactions energy: -346.059 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.009 local terms energy: -138.007436 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -508.585359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.585359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.903661 (E_RNA) where: Base-Base interactions energy: -363.202 where: short stacking energy: -139.890 Base-Backbone interact. energy: -0.070 local terms energy: -146.631175 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -41.724 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: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.584541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.584541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.467588 (E_RNA) where: Base-Base interactions energy: -329.333 where: short stacking energy: -123.526 Base-Backbone interact. energy: -1.154 local terms energy: -130.980120 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 4.883 (S_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: 10 Temperature: 1.100000 Total energy: -483.400253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.400253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.544793 (E_RNA) where: Base-Base interactions energy: -350.240 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.049 local terms energy: -136.486713 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -451.143979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.143979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.787355 (E_RNA) where: Base-Base interactions energy: -344.420 where: short stacking energy: -126.744 Base-Backbone interact. energy: -0.197 local terms energy: -110.170384 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 3.643 (S_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: 10 Temperature: 1.200000 Total energy: -468.435622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.435622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.435268 (E_RNA) where: Base-Base interactions energy: -348.383 where: short stacking energy: -134.038 Base-Backbone interact. energy: -0.167 local terms energy: -122.884821 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 3.000 (S_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: -405.440863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.440863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.533612 (E_RNA) where: Base-Base interactions energy: -296.937 where: short stacking energy: -107.238 Base-Backbone interact. energy: -0.341 local terms energy: -118.256350 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 10.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -433.577517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.577517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.904337 (E_RNA) where: Base-Base interactions energy: -323.886 where: short stacking energy: -106.405 Base-Backbone interact. energy: -0.020 local terms energy: -116.998435 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 7.327 (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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -396.776410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.776410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.913796 (E_RNA) where: Base-Base interactions energy: -289.900 where: short stacking energy: -107.856 Base-Backbone interact. energy: -0.859 local terms energy: -119.154643 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 13.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -505.262348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.262348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.100950 (E_RNA) where: Base-Base interactions energy: -360.780 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.527 local terms energy: -148.793468 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -39.700 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: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -523.123208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.123208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.050593 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.271 local terms energy: -152.892601 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -40.948 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -473.943176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.943176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.886294 (E_RNA) where: Base-Base interactions energy: -344.960 where: short stacking energy: -124.150 Base-Backbone interact. energy: -0.021 local terms energy: -131.905251 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -487.913294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.913294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.460553 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.375 local terms energy: -129.081704 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -449.425893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.425893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.203862 (E_RNA) where: Base-Base interactions energy: -315.462 where: short stacking energy: -106.500 Base-Backbone interact. energy: -0.007 local terms energy: -135.734633 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -471.428763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.428763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.497463 (E_RNA) where: Base-Base interactions energy: -349.123 where: short stacking energy: -123.031 Base-Backbone interact. energy: -0.700 local terms energy: -127.673837 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -487.994005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.994005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.471472 (E_RNA) where: Base-Base interactions energy: -360.955 where: short stacking energy: -140.290 Base-Backbone interact. energy: 1.428 local terms energy: -131.944669 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -425.302204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.302204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.705796 (E_RNA) where: Base-Base interactions energy: -318.264 where: short stacking energy: -122.524 Base-Backbone interact. energy: 0.210 local terms energy: -114.651630 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 7.404 (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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -433.805374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.805374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.137912 (E_RNA) where: Base-Base interactions energy: -324.761 where: short stacking energy: -119.320 Base-Backbone interact. energy: -0.291 local terms energy: -117.085399 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -364.590994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.590994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.449820 (E_RNA) where: Base-Base interactions energy: -273.254 where: short stacking energy: -100.426 Base-Backbone interact. energy: 0.646 local terms energy: -100.841859 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 8.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -521.864446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.864446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.875522 (E_RNA) where: Base-Base interactions energy: -381.136 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.625 local terms energy: -142.114528 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -488.561134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.561134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.990387 (E_RNA) where: Base-Base interactions energy: -357.161 where: short stacking energy: -138.226 Base-Backbone interact. energy: -0.102 local terms energy: -136.831712 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -490.915294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.915294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.226598 (E_RNA) where: Base-Base interactions energy: -351.856 where: short stacking energy: -134.033 Base-Backbone interact. energy: -0.132 local terms energy: -141.078318 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -473.040435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.040435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.506239 (E_RNA) where: Base-Base interactions energy: -353.380 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.144 local terms energy: -124.982429 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 5.466 (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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -479.740773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.740773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.375282 (E_RNA) where: Base-Base interactions energy: -349.959 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.487 local terms energy: -134.928595 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -421.011367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.011367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.638797 (E_RNA) where: Base-Base interactions energy: -306.878 where: short stacking energy: -119.120 Base-Backbone interact. energy: -0.018 local terms energy: -118.743689 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -482.705745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.705745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.594737 (E_RNA) where: Base-Base interactions energy: -360.313 where: short stacking energy: -132.805 Base-Backbone interact. energy: 0.036 local terms energy: -127.317512 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 4.889 (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: 12 Temperature: 1.250000 Total energy: -415.344277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.060371 (E_RNA) where: Base-Base interactions energy: -305.327 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.611 local terms energy: -125.121794 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 15.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -446.719487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.719487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.047172 (E_RNA) where: Base-Base interactions energy: -328.939 where: short stacking energy: -114.167 Base-Backbone interact. energy: -0.025 local terms energy: -119.083209 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -37.620 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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -399.234212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.234212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.835140 (E_RNA) where: Base-Base interactions energy: -306.499 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.266 local terms energy: -98.070489 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -524.814244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.814244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.896382 (E_RNA) where: Base-Base interactions energy: -380.614 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.076 local terms energy: -148.206736 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -509.461932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.461932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.763290 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -130.858 Base-Backbone interact. energy: -0.157 local terms energy: -142.728999 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -42.081 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: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -499.919272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.919272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.341916 (E_RNA) where: Base-Base interactions energy: -366.750 where: short stacking energy: -129.468 Base-Backbone interact. energy: -0.036 local terms energy: -133.555528 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -481.315760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.315760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.854659 (E_RNA) where: Base-Base interactions energy: -343.148 where: short stacking energy: -128.747 Base-Backbone interact. energy: -0.420 local terms energy: -142.286970 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 4.539 (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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -460.489444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.489444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.707489 (E_RNA) where: Base-Base interactions energy: -340.865 where: short stacking energy: -123.703 Base-Backbone interact. energy: 1.790 local terms energy: -126.632239 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -37.413 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -480.836848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.836848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.730987 (E_RNA) where: Base-Base interactions energy: -350.801 where: short stacking energy: -131.494 Base-Backbone interact. energy: -0.356 local terms energy: -137.574799 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -419.922985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.922985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.041834 (E_RNA) where: Base-Base interactions energy: -287.680 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.396 local terms energy: -133.966518 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -483.823480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.823480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979723 (E_RNA) where: Base-Base interactions energy: -353.560 where: short stacking energy: -124.678 Base-Backbone interact. energy: -0.009 local terms energy: -132.410790 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 2.156 (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: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -406.544267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.544267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.849881 (E_RNA) where: Base-Base interactions energy: -293.158 where: short stacking energy: -116.065 Base-Backbone interact. energy: -1.257 local terms energy: -122.435226 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 10.306 (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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -404.326729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.326729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.368282 (E_RNA) where: Base-Base interactions energy: -299.714 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.621 local terms energy: -115.032569 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 11.042 (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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -531.038666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.038666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.919243 (E_RNA) where: Base-Base interactions energy: -372.010 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.042 local terms energy: -159.868131 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -516.529586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.529586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.159970 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -146.948 Base-Backbone interact. energy: 0.717 local terms energy: -138.103462 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -39.510 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: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -504.399427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.399427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.600363 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.057 local terms energy: -136.977515 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -36.850 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: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -492.047355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.047355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338703 (E_RNA) where: Base-Base interactions energy: -347.068 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.684 local terms energy: -153.587506 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -39.935 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: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -496.098095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.098095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.981418 (E_RNA) where: Base-Base interactions energy: -365.032 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.286 local terms energy: -135.664249 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 4.883 (S_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: 14 Temperature: 1.150000 Total energy: -474.779410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.779410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.908775 (E_RNA) where: Base-Base interactions energy: -344.065 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.639 local terms energy: -133.204443 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -499.700542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.700542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.641997 (E_RNA) where: Base-Base interactions energy: -363.755 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.277 local terms energy: -137.609461 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -43.416 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: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -417.649807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.649807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.137053 (E_RNA) where: Base-Base interactions energy: -301.719 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.006 local terms energy: -121.412428 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -423.741819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.741819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.213051 (E_RNA) where: Base-Base interactions energy: -297.716 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.491 local terms energy: -133.197228 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -384.274569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.274569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.321476 (E_RNA) where: Base-Base interactions energy: -288.028 where: short stacking energy: -102.710 Base-Backbone interact. energy: -0.140 local terms energy: -104.153403 where: bonds (distance) C4'-P energy: -8.181 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -513.912418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.912418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.091062 (E_RNA) where: Base-Base interactions energy: -368.077 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.242 local terms energy: -148.771565 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -519.685386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.685386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.540463 (E_RNA) where: Base-Base interactions energy: -371.562 where: short stacking energy: -137.289 Base-Backbone interact. energy: -0.364 local terms energy: -148.614793 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -38.697 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -504.246061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.246061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.061546 (E_RNA) where: Base-Base interactions energy: -361.583 where: short stacking energy: -136.721 Base-Backbone interact. energy: 1.123 local terms energy: -152.601946 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 8.815 (S_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: -503.570276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.570276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.081078 (E_RNA) where: Base-Base interactions energy: -372.626 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.777 local terms energy: -134.677559 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -487.811642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.811642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.920640 (E_RNA) where: Base-Base interactions energy: -363.978 where: short stacking energy: -140.162 Base-Backbone interact. energy: 1.707 local terms energy: -131.648713 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -518.974672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.464674 (E_RNA) where: Base-Base interactions energy: -394.376 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.004 local terms energy: -127.085339 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -42.182 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -483.291142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.291142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.821467 (E_RNA) where: Base-Base interactions energy: -357.039 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.651 local terms energy: -129.131447 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -37.565 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -448.419150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.419150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.035259 (E_RNA) where: Base-Base interactions energy: -330.494 where: short stacking energy: -129.840 Base-Backbone interact. energy: -0.407 local terms energy: -126.134260 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -387.870023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.870023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.582606 (E_RNA) where: Base-Base interactions energy: -283.338 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.075 local terms energy: -107.169802 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -371.697208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.697208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.541015 (E_RNA) where: Base-Base interactions energy: -276.370 where: short stacking energy: -99.393 Base-Backbone interact. energy: -0.762 local terms energy: -109.408278 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 14.844 (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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -530.751608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.751608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.895302 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -144.324 Base-Backbone interact. energy: -0.405 local terms energy: -139.400090 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -500.466375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.466375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.652943 (E_RNA) where: Base-Base interactions energy: -361.565 where: short stacking energy: -121.370 Base-Backbone interact. energy: -0.318 local terms energy: -139.770066 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 1.187 (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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -508.441818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.441818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.568614 (E_RNA) where: Base-Base interactions energy: -368.192 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.319 local terms energy: -149.057237 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -525.907779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.907779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.654578 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.406 local terms energy: -141.192501 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -529.220624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.220624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.957648 (E_RNA) where: Base-Base interactions energy: -400.022 where: short stacking energy: -148.322 Base-Backbone interact. energy: 0.132 local terms energy: -130.067257 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -40.075 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: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -468.088601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.088601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.899364 (E_RNA) where: Base-Base interactions energy: -337.458 where: short stacking energy: -123.097 Base-Backbone interact. energy: -1.261 local terms energy: -135.180721 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -39.400 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -504.072473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.072473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.854740 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -137.771 Base-Backbone interact. energy: -0.160 local terms energy: -137.409503 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -430.286152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.286152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.798568 (E_RNA) where: Base-Base interactions energy: -311.884 where: short stacking energy: -111.499 Base-Backbone interact. energy: 0.990 local terms energy: -124.904481 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -369.515676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.515676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.943342 (E_RNA) where: Base-Base interactions energy: -262.005 where: short stacking energy: -95.380 Base-Backbone interact. energy: -0.358 local terms energy: -116.580158 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 9.428 (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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -386.044685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.044685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.069599 (E_RNA) where: Base-Base interactions energy: -285.417 where: short stacking energy: -99.179 Base-Backbone interact. energy: 0.386 local terms energy: -104.039419 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -530.933302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.933302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.466968 (E_RNA) where: Base-Base interactions energy: -378.177 where: short stacking energy: -138.726 Base-Backbone interact. energy: -0.499 local terms energy: -153.791519 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -41.808 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -516.478673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.478673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.718013 (E_RNA) where: Base-Base interactions energy: -370.971 where: short stacking energy: -141.803 Base-Backbone interact. energy: -0.014 local terms energy: -149.733474 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 4.239 (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: 17 Temperature: 1.000000 Total energy: -498.372950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.372950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.480440 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.393 local terms energy: -148.766379 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -534.966174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.966174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.765465 (E_RNA) where: Base-Base interactions energy: -394.600 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.004 local terms energy: -142.160923 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -517.681393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.681393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.904501 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -141.527 Base-Backbone interact. energy: -0.374 local terms energy: -140.538748 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -515.633846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.633846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.788372 (E_RNA) where: Base-Base interactions energy: -381.830 where: short stacking energy: -144.889 Base-Backbone interact. energy: -0.007 local terms energy: -136.951418 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -454.329967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.329967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.934060 (E_RNA) where: Base-Base interactions energy: -329.111 where: short stacking energy: -126.420 Base-Backbone interact. energy: -0.327 local terms energy: -131.495640 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -37.584 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: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -435.018362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.018362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.874349 (E_RNA) where: Base-Base interactions energy: -319.370 where: short stacking energy: -122.325 Base-Backbone interact. energy: -0.176 local terms energy: -124.328579 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -380.855134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.855134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.330371 (E_RNA) where: Base-Base interactions energy: -258.428 where: short stacking energy: -103.579 Base-Backbone interact. energy: -0.728 local terms energy: -133.174516 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 11.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -386.533225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.533225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.363209 (E_RNA) where: Base-Base interactions energy: -284.961 where: short stacking energy: -96.988 Base-Backbone interact. energy: 1.259 local terms energy: -105.660443 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -521.904269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.904269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.525226 (E_RNA) where: Base-Base interactions energy: -380.879 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.543 local terms energy: -144.103975 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -42.452 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: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -521.053729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.997718 (E_RNA) where: Base-Base interactions energy: -375.210 where: short stacking energy: -141.993 Base-Backbone interact. energy: -0.097 local terms energy: -147.690737 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -549.395759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.755009 (E_RNA) where: Base-Base interactions energy: -402.541 where: short stacking energy: -149.803 Base-Backbone interact. energy: -0.007 local terms energy: -148.207312 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -43.410 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: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -488.620637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.620637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.908767 (E_RNA) where: Base-Base interactions energy: -362.734 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.492 local terms energy: -134.682989 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -517.874576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.874576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.475618 (E_RNA) where: Base-Base interactions energy: -378.370 where: short stacking energy: -132.718 Base-Backbone interact. energy: -0.003 local terms energy: -142.102926 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -42.535 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: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -530.459687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.459687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.862707 (E_RNA) where: Base-Base interactions energy: -391.380 where: short stacking energy: -139.743 Base-Backbone interact. energy: -0.611 local terms energy: -138.871187 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -43.123 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: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -450.542864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.542864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.854332 (E_RNA) where: Base-Base interactions energy: -331.696 where: short stacking energy: -122.170 Base-Backbone interact. energy: -0.770 local terms energy: -125.388151 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 7.311 (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: 18 Temperature: 1.250000 Total energy: -455.411671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.411671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.957837 (E_RNA) where: Base-Base interactions energy: -334.043 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.464 local terms energy: -128.450913 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -392.970800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.970800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.579005 (E_RNA) where: Base-Base interactions energy: -289.041 where: short stacking energy: -93.454 Base-Backbone interact. energy: -0.036 local terms energy: -108.502133 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -32.356 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: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -424.345376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.345376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.124044 (E_RNA) where: Base-Base interactions energy: -325.633 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.956 local terms energy: -107.534549 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -529.672037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.672037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.163077 (E_RNA) where: Base-Base interactions energy: -374.851 where: short stacking energy: -141.532 Base-Backbone interact. energy: -1.040 local terms energy: -154.272111 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -43.025 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -555.208359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.208359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673959 (E_RNA) where: Base-Base interactions energy: -398.858 where: short stacking energy: -154.256 Base-Backbone interact. energy: 0.360 local terms energy: -158.175993 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 1.466 (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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -518.147406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.147406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777939 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.182 local terms energy: -141.809320 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -40.577 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -533.480434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.480434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.255993 (E_RNA) where: Base-Base interactions energy: -407.265 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.067 local terms energy: -128.924054 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -44.098 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -479.960496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.960496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.267515 (E_RNA) where: Base-Base interactions energy: -359.628 where: short stacking energy: -131.866 Base-Backbone interact. energy: -0.301 local terms energy: -125.338516 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -542.610360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.610360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076458 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.024 local terms energy: -151.259542 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -48.326 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: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -444.528956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.528956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.291298 (E_RNA) where: Base-Base interactions energy: -320.223 where: short stacking energy: -119.732 Base-Backbone interact. energy: -0.252 local terms energy: -129.627488 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -449.561926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.561926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.442573 (E_RNA) where: Base-Base interactions energy: -325.730 where: short stacking energy: -124.858 Base-Backbone interact. energy: 0.719 local terms energy: -136.431503 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 11.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -373.391420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.391420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.918210 (E_RNA) where: Base-Base interactions energy: -274.466 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.180 local terms energy: -102.271734 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -441.308098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.308098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.636780 (E_RNA) where: Base-Base interactions energy: -318.818 where: short stacking energy: -124.403 Base-Backbone interact. energy: -0.529 local terms energy: -129.290051 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -34.914 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: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -566.679968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.228075 (E_RNA) where: Base-Base interactions energy: -412.523 where: short stacking energy: -154.630 Base-Backbone interact. energy: 0.226 local terms energy: -155.931075 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -46.566 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: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -526.917530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.917530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.959605 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.094 local terms energy: -144.001898 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -39.232 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -545.626748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.626748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579149 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.243 local terms energy: -149.990957 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -515.263121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.263121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.511629 (E_RNA) where: Base-Base interactions energy: -374.791 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.369 local terms energy: -140.352478 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -41.882 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: 20 Temperature: 1.100000 Total energy: -547.659620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.659620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.033488 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.033 local terms energy: -152.918484 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -488.689185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.689185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.780594 (E_RNA) where: Base-Base interactions energy: -359.768 where: short stacking energy: -130.928 Base-Backbone interact. energy: 0.052 local terms energy: -130.063897 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -447.426609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.426609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.155375 (E_RNA) where: Base-Base interactions energy: -336.734 where: short stacking energy: -124.507 Base-Backbone interact. energy: -0.486 local terms energy: -113.935049 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 3.729 (S_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: 20 Temperature: 1.250000 Total energy: -445.374373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.374373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.116144 (E_RNA) where: Base-Base interactions energy: -320.968 where: short stacking energy: -125.805 Base-Backbone interact. energy: -1.054 local terms energy: -128.473291 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -446.623051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.623051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.086387 (E_RNA) where: Base-Base interactions energy: -323.323 where: short stacking energy: -126.094 Base-Backbone interact. energy: 0.267 local terms energy: -127.030110 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -35.820 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -382.633748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.633748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.398746 (E_RNA) where: Base-Base interactions energy: -281.971 where: short stacking energy: -103.380 Base-Backbone interact. energy: -1.293 local terms energy: -107.134948 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -565.812847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.812847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.092907 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.281 local terms energy: -164.513404 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 1.280 (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: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -549.613229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.613229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030120 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.670 local terms energy: -149.752361 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 2.417 (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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -503.984874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.984874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.454680 (E_RNA) where: Base-Base interactions energy: -377.331 where: short stacking energy: -144.957 Base-Backbone interact. energy: -1.341 local terms energy: -128.782819 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -506.725834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.725834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.709926 (E_RNA) where: Base-Base interactions energy: -365.360 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.280 local terms energy: -142.070020 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -565.712667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.712667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279641 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.008 local terms energy: -162.317660 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -493.331347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.331347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.395782 (E_RNA) where: Base-Base interactions energy: -359.608 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.907 local terms energy: -137.880381 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 5.064 (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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -473.253073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.253073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.481008 (E_RNA) where: Base-Base interactions energy: -348.559 where: short stacking energy: -128.770 Base-Backbone interact. energy: -0.271 local terms energy: -125.651237 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -39.613 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: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -431.707787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.707787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.977988 (E_RNA) where: Base-Base interactions energy: -307.359 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.563 local terms energy: -133.055794 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -449.848231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.848231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.486465 (E_RNA) where: Base-Base interactions energy: -309.254 where: short stacking energy: -114.400 Base-Backbone interact. energy: 0.290 local terms energy: -145.522981 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -40.032 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: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -365.843644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.843644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.181129 (E_RNA) where: Base-Base interactions energy: -264.118 where: short stacking energy: -104.870 Base-Backbone interact. energy: -0.314 local terms energy: -110.749879 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 9.337 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -562.377083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.377083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.082805 (E_RNA) where: Base-Base interactions energy: -415.484 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.327 local terms energy: -148.272336 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -542.549855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.549855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.726593 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.108 local terms energy: -145.976884 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -509.805232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.805232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151521 (E_RNA) where: Base-Base interactions energy: -368.846 where: short stacking energy: -135.207 Base-Backbone interact. energy: -0.049 local terms energy: -141.837667 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -499.231872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.231872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.788575 (E_RNA) where: Base-Base interactions energy: -363.312 where: short stacking energy: -136.386 Base-Backbone interact. energy: 0.240 local terms energy: -140.716422 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 4.557 (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: 22 Temperature: 1.100000 Total energy: -550.019917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.338939 (E_RNA) where: Base-Base interactions energy: -395.241 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.001 local terms energy: -155.096418 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -507.186363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.186363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.311337 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.266 local terms energy: -138.272519 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -444.528816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.528816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.442779 (E_RNA) where: Base-Base interactions energy: -337.738 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.266 local terms energy: -120.438903 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 13.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -475.594697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.594697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.013142 (E_RNA) where: Base-Base interactions energy: -361.164 where: short stacking energy: -134.957 Base-Backbone interact. energy: -0.242 local terms energy: -122.607748 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 8.418 (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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -424.233516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.233516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.547748 (E_RNA) where: Base-Base interactions energy: -308.908 where: short stacking energy: -110.803 Base-Backbone interact. energy: -0.626 local terms energy: -117.013983 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -333.871202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.871202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.617274 (E_RNA) where: Base-Base interactions energy: -242.753 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.104 local terms energy: -97.759684 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -569.479619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.479619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.675447 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -154.412 Base-Backbone interact. energy: 0.479 local terms energy: -158.016409 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 1.196 (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: 23 Temperature: 0.950000 Total energy: -524.803404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.803404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.407821 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -144.597 Base-Backbone interact. energy: -0.029 local terms energy: -136.632395 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -535.434750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.434750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.295918 (E_RNA) where: Base-Base interactions energy: -390.534 where: short stacking energy: -146.694 Base-Backbone interact. energy: -0.008 local terms energy: -145.753489 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -47.718 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -568.089070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.503370 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.414 local terms energy: -159.839724 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.216 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -498.493684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.493684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.529218 (E_RNA) where: Base-Base interactions energy: -365.673 where: short stacking energy: -135.953 Base-Backbone interact. energy: -0.230 local terms energy: -136.625839 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 4.036 (S_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: 23 Temperature: 1.150000 Total energy: -482.968271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.968271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.310503 (E_RNA) where: Base-Base interactions energy: -349.863 where: short stacking energy: -125.442 Base-Backbone interact. energy: -0.417 local terms energy: -136.030347 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -40.605 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: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -457.134428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.134428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.828657 (E_RNA) where: Base-Base interactions energy: -329.384 where: short stacking energy: -130.080 Base-Backbone interact. energy: -0.714 local terms energy: -137.730342 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 10.694 (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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -469.413091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.413091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.464557 (E_RNA) where: Base-Base interactions energy: -344.845 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.088 local terms energy: -126.531614 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -414.711094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.711094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.045608 (E_RNA) where: Base-Base interactions energy: -304.255 where: short stacking energy: -119.798 Base-Backbone interact. energy: -1.131 local terms energy: -116.659880 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 7.335 (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: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -351.716046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.716046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.330676 (E_RNA) where: Base-Base interactions energy: -241.406 where: short stacking energy: -88.657 Base-Backbone interact. energy: 0.027 local terms energy: -119.951346 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -569.784993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.084404 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.018 local terms energy: -158.564997 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -535.432175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.432175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.294442 (E_RNA) where: Base-Base interactions energy: -386.519 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.072 local terms energy: -150.703679 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -43.525 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -567.643365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.643365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.805798 (E_RNA) where: Base-Base interactions energy: -411.084 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.028 local terms energy: -156.693431 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -575.720778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.345390 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.009 local terms energy: -156.010966 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.943 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -511.836366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.836366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.089128 (E_RNA) where: Base-Base interactions energy: -379.311 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.436 local terms energy: -133.341943 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.924 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: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -477.442317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.442317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.749896 (E_RNA) where: Base-Base interactions energy: -341.677 where: short stacking energy: -121.941 Base-Backbone interact. energy: -0.190 local terms energy: -140.882512 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -479.941652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.941652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.325111 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -135.695 Base-Backbone interact. energy: -0.577 local terms energy: -126.211853 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -432.615173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.615173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.871047 (E_RNA) where: Base-Base interactions energy: -317.998 where: short stacking energy: -125.367 Base-Backbone interact. energy: -1.046 local terms energy: -122.827707 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 9.256 (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: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -411.982322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.982322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.642053 (E_RNA) where: Base-Base interactions energy: -303.134 where: short stacking energy: -112.160 Base-Backbone interact. energy: 0.300 local terms energy: -120.808062 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 11.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -350.847011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.847011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.994354 (E_RNA) where: Base-Base interactions energy: -256.291 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.133 local terms energy: -100.570366 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -565.989191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.989191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546559 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.638 local terms energy: -157.630167 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -43.588 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: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -582.751559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978391 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.002 local terms energy: -163.327626 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.251 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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -527.634973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.634973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.205973 (E_RNA) where: Base-Base interactions energy: -391.061 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.073 local terms energy: -137.071853 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -571.009532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.009532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182922 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.034 local terms energy: -160.070855 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.471 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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -499.103122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.103122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.309642 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -135.101 Base-Backbone interact. energy: -0.458 local terms energy: -138.032304 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -494.474175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.474175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.320034 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.070 local terms energy: -127.611280 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -465.944168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.944168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.495922 (E_RNA) where: Base-Base interactions energy: -338.560 where: short stacking energy: -124.629 Base-Backbone interact. energy: -0.752 local terms energy: -132.183731 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 5.552 (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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -436.216958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.216958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.006509 (E_RNA) where: Base-Base interactions energy: -308.747 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.580 local terms energy: -133.679253 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -424.298210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.298210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.581840 (E_RNA) where: Base-Base interactions energy: -323.434 where: short stacking energy: -127.113 Base-Backbone interact. energy: 0.633 local terms energy: -108.780156 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -358.641767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.641767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.508095 (E_RNA) where: Base-Base interactions energy: -260.225 where: short stacking energy: -99.707 Base-Backbone interact. energy: 0.344 local terms energy: -112.626731 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 13.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -585.382699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.382699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.430838 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.002 local terms energy: -164.804430 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -558.787858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.787858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313665 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.281 local terms energy: -160.172942 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -48.053 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -576.366938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.366938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602288 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.006 local terms energy: -159.296278 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.294 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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -538.844450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.844450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.395609 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.146 local terms energy: -155.125625 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -41.792 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -503.235879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.235879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.289489 (E_RNA) where: Base-Base interactions energy: -365.549 where: short stacking energy: -134.837 Base-Backbone interact. energy: 2.137 local terms energy: -143.877855 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 4.054 (S_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: -489.569608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.569608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.871794 (E_RNA) where: Base-Base interactions energy: -361.201 where: short stacking energy: -130.390 Base-Backbone interact. energy: -0.129 local terms energy: -131.542139 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -447.768876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.768876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.419564 (E_RNA) where: Base-Base interactions energy: -331.176 where: short stacking energy: -127.213 Base-Backbone interact. energy: 0.934 local terms energy: -127.177136 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 9.651 (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: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -462.665046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.665046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.677109 (E_RNA) where: Base-Base interactions energy: -339.399 where: short stacking energy: -134.309 Base-Backbone interact. energy: -0.524 local terms energy: -128.753929 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 6.012 (S_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: 26 Temperature: 1.300000 Total energy: -424.771931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.771931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.113746 (E_RNA) where: Base-Base interactions energy: -307.479 where: short stacking energy: -113.804 Base-Backbone interact. energy: 0.706 local terms energy: -126.340533 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -324.891609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.891609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.924104 (E_RNA) where: Base-Base interactions energy: -229.921 where: short stacking energy: -79.052 Base-Backbone interact. energy: 1.920 local terms energy: -110.922644 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 14.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -578.574395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.574395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.882127 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.006 local terms energy: -156.748365 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.308 (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: 27 Temperature: 0.950000 Total energy: -584.682541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.682541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951318 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.006 local terms energy: -161.843404 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -546.334538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.334538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.130992 (E_RNA) where: Base-Base interactions energy: -396.682 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.002 local terms energy: -151.447394 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 1.796 (S_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: 27 Temperature: 1.050000 Total energy: -542.735737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.735737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359250 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.000 local terms energy: -151.599997 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -45.191 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -485.315094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.315094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.078626 (E_RNA) where: Base-Base interactions energy: -359.185 where: short stacking energy: -128.287 Base-Backbone interact. energy: -0.494 local terms energy: -126.399543 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -487.481661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.481661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.944909 (E_RNA) where: Base-Base interactions energy: -363.790 where: short stacking energy: -139.115 Base-Backbone interact. energy: 1.652 local terms energy: -129.807408 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -450.231382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.231382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.046472 (E_RNA) where: Base-Base interactions energy: -326.026 where: short stacking energy: -127.492 Base-Backbone interact. energy: -1.049 local terms energy: -131.970998 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 8.815 (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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -454.542360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.542360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.047919 (E_RNA) where: Base-Base interactions energy: -335.438 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.669 local terms energy: -122.941641 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 4.506 (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: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -420.473532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.473532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.202886 (E_RNA) where: Base-Base interactions energy: -307.072 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.914 local terms energy: -119.553881 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -309.211775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.211775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.765372 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -82.619 Base-Backbone interact. energy: 0.339 local terms energy: -92.238616 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 13.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -582.015032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.015032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156588 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.002 local terms energy: -158.387360 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -575.163029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.163029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605823 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.045 local terms energy: -152.335631 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -558.060331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.060331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.684523 (E_RNA) where: Base-Base interactions energy: -407.253 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.002 local terms energy: -151.429843 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -543.109091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.109091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651432 (E_RNA) where: Base-Base interactions energy: -402.189 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.639 local terms energy: -141.823312 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -500.955846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.955846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.150398 (E_RNA) where: Base-Base interactions energy: -365.617 where: short stacking energy: -140.295 Base-Backbone interact. energy: 0.143 local terms energy: -139.677274 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -38.633 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -503.881121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.881121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.552316 (E_RNA) where: Base-Base interactions energy: -378.073 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.094 local terms energy: -132.386196 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -489.174864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.174864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.993626 (E_RNA) where: Base-Base interactions energy: -356.963 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.624 local terms energy: -134.407013 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -430.087546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.087546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.835209 (E_RNA) where: Base-Base interactions energy: -325.421 where: short stacking energy: -126.099 Base-Backbone interact. energy: -0.756 local terms energy: -116.658034 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -441.556831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.556831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.663623 (E_RNA) where: Base-Base interactions energy: -312.049 where: short stacking energy: -110.679 Base-Backbone interact. energy: -1.454 local terms energy: -130.308793 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -308.992879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.992879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.411448 (E_RNA) where: Base-Base interactions energy: -224.555 where: short stacking energy: -75.136 Base-Backbone interact. energy: -0.908 local terms energy: -99.948196 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 16.419 (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: 29 Temperature: 0.900000 Total energy: -583.563472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.563472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155417 (E_RNA) where: Base-Base interactions energy: -418.949 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.004 local terms energy: -165.202992 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -52.002 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: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -580.891657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.457361 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.854 local terms energy: -167.211911 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -557.871921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.871921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.924406 (E_RNA) where: Base-Base interactions energy: -411.025 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.061 local terms energy: -146.837963 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -531.906144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.906144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.262885 (E_RNA) where: Base-Base interactions energy: -393.180 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.179 local terms energy: -138.904363 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -41.114 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: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -527.060578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.060578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.893477 (E_RNA) where: Base-Base interactions energy: -390.035 where: short stacking energy: -144.279 Base-Backbone interact. energy: 0.157 local terms energy: -139.015461 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -42.888 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -490.531581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.531581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.120487 (E_RNA) where: Base-Base interactions energy: -363.600 where: short stacking energy: -134.933 Base-Backbone interact. energy: -0.106 local terms energy: -129.414658 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -473.530669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.530669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.867904 (E_RNA) where: Base-Base interactions energy: -354.509 where: short stacking energy: -138.406 Base-Backbone interact. energy: -1.351 local terms energy: -124.008015 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -40.883 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: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -449.673228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.673228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.339446 (E_RNA) where: Base-Base interactions energy: -330.320 where: short stacking energy: -122.393 Base-Backbone interact. energy: -0.660 local terms energy: -123.699773 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -400.598244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.598244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.048502 (E_RNA) where: Base-Base interactions energy: -309.394 where: short stacking energy: -108.158 Base-Backbone interact. energy: -0.370 local terms energy: -108.284577 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 17.450 (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: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -344.484129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.484129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.953665 (E_RNA) where: Base-Base interactions energy: -251.121 where: short stacking energy: -86.838 Base-Backbone interact. energy: 7.594 local terms energy: -109.426636 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -581.772975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.772975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991385 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.000 local terms energy: -161.231131 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -586.163274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507594 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.154 local terms energy: -160.718315 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -561.418127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.218589 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.002 local terms energy: -151.431571 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -44.911 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: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -531.085733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.085733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.826460 (E_RNA) where: Base-Base interactions energy: -391.123 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.023 local terms energy: -141.301604 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -498.037518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.037518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.009319 (E_RNA) where: Base-Base interactions energy: -366.683 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.047 local terms energy: -135.278594 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -534.111348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.111348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.022604 (E_RNA) where: Base-Base interactions energy: -393.615 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.002 local terms energy: -142.405424 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -464.130592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.130592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.224382 (E_RNA) where: Base-Base interactions energy: -350.761 where: short stacking energy: -131.029 Base-Backbone interact. energy: -0.362 local terms energy: -120.204371 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -461.509041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.509041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.739980 (E_RNA) where: Base-Base interactions energy: -336.483 where: short stacking energy: -129.414 Base-Backbone interact. energy: -0.309 local terms energy: -130.947677 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -410.710834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.710834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.612775 (E_RNA) where: Base-Base interactions energy: -314.547 where: short stacking energy: -117.210 Base-Backbone interact. energy: 2.681 local terms energy: -108.747266 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -349.344599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.344599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.194338 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -88.810 Base-Backbone interact. energy: 2.562 local terms energy: -104.017974 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -585.282928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.758076 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.001 local terms energy: -162.676221 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.180 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -570.581747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.581747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822902 (E_RNA) where: Base-Base interactions energy: -407.722 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.001 local terms energy: -163.099726 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -555.310182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.310182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417050 (E_RNA) where: Base-Base interactions energy: -401.091 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.009 local terms energy: -154.317609 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -46.452 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -547.008104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.008104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.605990 (E_RNA) where: Base-Base interactions energy: -395.893 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.284 local terms energy: -151.429057 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -46.499 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: 31 Temperature: 1.100000 Total energy: -500.270041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.270041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818136 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -131.436 Base-Backbone interact. energy: -0.177 local terms energy: -132.672715 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -43.621 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: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -550.518315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.518315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259160 (E_RNA) where: Base-Base interactions energy: -407.498 where: short stacking energy: -159.747 Base-Backbone interact. energy: 0.578 local terms energy: -144.339097 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -466.905021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.905021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.708409 (E_RNA) where: Base-Base interactions energy: -337.884 where: short stacking energy: -125.408 Base-Backbone interact. energy: 1.315 local terms energy: -140.405514 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -467.248635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.248635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.337560 (E_RNA) where: Base-Base interactions energy: -339.328 where: short stacking energy: -133.808 Base-Backbone interact. energy: -0.308 local terms energy: -132.700892 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -428.648493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.648493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.750655 (E_RNA) where: Base-Base interactions energy: -324.559 where: short stacking energy: -105.542 Base-Backbone interact. energy: -0.225 local terms energy: -108.966402 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -36.040 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: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -353.603560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.603560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.688033 (E_RNA) where: Base-Base interactions energy: -248.405 where: short stacking energy: -88.203 Base-Backbone interact. energy: -0.335 local terms energy: -115.947206 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -579.883580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.883580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.162168 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.001 local terms energy: -155.794678 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -570.233042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.233042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.486309 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.046 local terms energy: -159.618642 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -562.020271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.020271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.369523 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.001 local terms energy: -153.205272 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -537.705790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.705790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980197 (E_RNA) where: Base-Base interactions energy: -394.297 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.241 local terms energy: -143.442721 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -559.314914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.314914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617198 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.002 local terms energy: -155.169919 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -499.028801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.028801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.036660 (E_RNA) where: Base-Base interactions energy: -357.760 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.299 local terms energy: -143.977134 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 3.008 (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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -462.727724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.727724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.041276 (E_RNA) where: Base-Base interactions energy: -349.713 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.145 local terms energy: -120.182764 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -453.910633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.910633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.639789 (E_RNA) where: Base-Base interactions energy: -341.857 where: short stacking energy: -124.343 Base-Backbone interact. energy: 0.773 local terms energy: -120.555966 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -453.469671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.469671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.867659 (E_RNA) where: Base-Base interactions energy: -347.494 where: short stacking energy: -123.889 Base-Backbone interact. energy: -0.509 local terms energy: -110.865010 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -328.546452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.546452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.623497 (E_RNA) where: Base-Base interactions energy: -248.306 where: short stacking energy: -82.290 Base-Backbone interact. energy: -1.656 local terms energy: -91.661673 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 13.077 (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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -583.045233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.045233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294431 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.003 local terms energy: -161.086110 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.991 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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -571.104809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073804 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.006 local terms energy: -160.758483 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.777 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -571.166229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.490710 (E_RNA) where: Base-Base interactions energy: -422.129 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.663 local terms energy: -148.698611 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -561.466343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.466343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684237 (E_RNA) where: Base-Base interactions energy: -410.667 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.018 local terms energy: -150.999573 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -44.574 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -532.769387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.769387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.049861 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -144.456 Base-Backbone interact. energy: 1.724 local terms energy: -143.464650 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -497.097123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.097123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.775904 (E_RNA) where: Base-Base interactions energy: -365.191 where: short stacking energy: -145.102 Base-Backbone interact. energy: -0.898 local terms energy: -132.687713 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 1.679 (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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -469.166613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.166613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.165460 (E_RNA) where: Base-Base interactions energy: -344.293 where: short stacking energy: -136.622 Base-Backbone interact. energy: 4.998 local terms energy: -138.870070 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 8.999 (S_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: 33 Temperature: 1.250000 Total energy: -464.469094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.469094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.029179 (E_RNA) where: Base-Base interactions energy: -351.158 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.487 local terms energy: -118.383372 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -450.157761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.157761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.804537 (E_RNA) where: Base-Base interactions energy: -331.883 where: short stacking energy: -127.574 Base-Backbone interact. energy: -0.622 local terms energy: -124.299281 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -333.966107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.966107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.506595 (E_RNA) where: Base-Base interactions energy: -248.150 where: short stacking energy: -83.903 Base-Backbone interact. energy: -0.940 local terms energy: -106.416076 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 21.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -586.430270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.430270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.875096 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.006 local terms energy: -165.295652 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -51.732 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: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -572.490587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.490587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.622265 (E_RNA) where: Base-Base interactions energy: -410.009 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.006 local terms energy: -162.608158 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -569.779850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.779850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062351 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.001 local terms energy: -147.532779 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -567.862600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.862600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352683 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.022 local terms energy: -157.452439 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -548.712116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.712116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.035295 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.003 local terms energy: -148.645173 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -498.551328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.551328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.589953 (E_RNA) where: Base-Base interactions energy: -365.646 where: short stacking energy: -138.488 Base-Backbone interact. energy: -0.587 local terms energy: -136.357076 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -462.509998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.509998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.982760 (E_RNA) where: Base-Base interactions energy: -333.610 where: short stacking energy: -131.396 Base-Backbone interact. energy: -0.218 local terms energy: -132.155522 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -456.720747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.720747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.320182 (E_RNA) where: Base-Base interactions energy: -344.876 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.347 local terms energy: -114.097995 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -449.234147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.234147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.163282 (E_RNA) where: Base-Base interactions energy: -340.129 where: short stacking energy: -126.452 Base-Backbone interact. energy: -1.167 local terms energy: -115.866784 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -337.751131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.751131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.331821 (E_RNA) where: Base-Base interactions energy: -259.442 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.031 local terms energy: -84.859681 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -583.838820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.838820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.228468 (E_RNA) where: Base-Base interactions energy: -420.321 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.004 local terms energy: -163.902987 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -572.023363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.023363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402077 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.315 local terms energy: -163.534982 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -571.868827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.868827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.265804 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.017 local terms energy: -161.135183 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -567.150069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.150069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.917440 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.214 local terms energy: -155.351219 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -543.757705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.757705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.218218 (E_RNA) where: Base-Base interactions energy: -405.074 where: short stacking energy: -153.293 Base-Backbone interact. energy: -0.025 local terms energy: -139.119259 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -483.605123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.605123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.951966 (E_RNA) where: Base-Base interactions energy: -358.805 where: short stacking energy: -131.604 Base-Backbone interact. energy: -0.191 local terms energy: -131.956775 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 7.347 (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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -496.589487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.589487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.081621 (E_RNA) where: Base-Base interactions energy: -369.138 where: short stacking energy: -136.610 Base-Backbone interact. energy: -0.191 local terms energy: -130.751982 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -514.608835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.608835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.395987 (E_RNA) where: Base-Base interactions energy: -369.763 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.157 local terms energy: -146.476052 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -447.375337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.375337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.263877 (E_RNA) where: Base-Base interactions energy: -329.394 where: short stacking energy: -128.939 Base-Backbone interact. energy: -1.204 local terms energy: -122.666134 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -331.935853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.935853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.062594 (E_RNA) where: Base-Base interactions energy: -231.846 where: short stacking energy: -88.724 Base-Backbone interact. energy: 0.353 local terms energy: -110.570364 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -584.033393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.033393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.276722 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.000 local terms energy: -162.642086 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.745 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -574.772109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.772109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.876890 (E_RNA) where: Base-Base interactions energy: -410.486 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.044 local terms energy: -164.346837 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -564.629978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.629978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.189070 (E_RNA) where: Base-Base interactions energy: -412.340 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.001 local terms energy: -152.848115 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -566.636337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.636337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.932907 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.000 local terms energy: -155.669155 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -532.710939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.224750 (E_RNA) where: Base-Base interactions energy: -382.197 where: short stacking energy: -139.880 Base-Backbone interact. energy: -0.051 local terms energy: -150.976608 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -473.294143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.294143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.185425 (E_RNA) where: Base-Base interactions energy: -340.900 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.300 local terms energy: -139.985512 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 7.891 (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: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -510.148335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.148335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.413607 (E_RNA) where: Base-Base interactions energy: -377.125 where: short stacking energy: -143.774 Base-Backbone interact. energy: -0.969 local terms energy: -136.319575 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 4.265 (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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -509.076011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.076011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.803961 (E_RNA) where: Base-Base interactions energy: -383.753 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.004 local terms energy: -126.046573 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -431.003523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.003523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.000209 (E_RNA) where: Base-Base interactions energy: -317.420 where: short stacking energy: -118.803 Base-Backbone interact. energy: 0.632 local terms energy: -120.344958 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -303.206395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.206395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.159486 (E_RNA) where: Base-Base interactions energy: -219.233 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.521 local terms energy: -92.405559 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 8.953 (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: 37 Temperature: 0.900000 Total energy: -596.481564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.481564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.587420 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.000 local terms energy: -164.744680 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -574.066692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.499347 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -158.939 Base-Backbone interact. energy: 0.140 local terms energy: -160.914645 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -556.534864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.534864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.698882 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.028 local terms energy: -150.177621 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -568.762616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.762616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986907 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.241 local terms energy: -159.200649 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -550.026212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.026212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.426352 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.008 local terms energy: -152.819218 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -503.534704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.534704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490385 (E_RNA) where: Base-Base interactions energy: -372.824 where: short stacking energy: -139.727 Base-Backbone interact. energy: 0.728 local terms energy: -133.394200 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -461.396457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.396457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.996435 (E_RNA) where: Base-Base interactions energy: -343.231 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.226 local terms energy: -126.539266 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -526.850306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.850306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.368760 (E_RNA) where: Base-Base interactions energy: -380.189 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.002 local terms energy: -147.178246 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -434.631300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.631300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.546439 (E_RNA) where: Base-Base interactions energy: -323.481 where: short stacking energy: -118.658 Base-Backbone interact. energy: -0.643 local terms energy: -115.422529 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -333.689100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.689100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.088275 (E_RNA) where: Base-Base interactions energy: -247.379 where: short stacking energy: -89.069 Base-Backbone interact. energy: 0.521 local terms energy: -97.230058 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 10.399 (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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -587.105482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.235978 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.001 local terms energy: -165.680608 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -578.795604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361389 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.001 local terms energy: -160.643470 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.274 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: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -574.249448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760808 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.396 local terms energy: -163.691401 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -564.811388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.811388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.094374 (E_RNA) where: Base-Base interactions energy: -411.459 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.009 local terms energy: -153.626127 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -545.807766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.807766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.243651 (E_RNA) where: Base-Base interactions energy: -393.381 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.006 local terms energy: -152.856486 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -488.936636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.936636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.505785 (E_RNA) where: Base-Base interactions energy: -353.534 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.146 local terms energy: -137.824982 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -41.924 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: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -527.285744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.285744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.187451 (E_RNA) where: Base-Base interactions energy: -389.431 where: short stacking energy: -148.759 Base-Backbone interact. energy: -0.003 local terms energy: -138.753783 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -45.186 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -448.729938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.729938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.993376 (E_RNA) where: Base-Base interactions energy: -337.347 where: short stacking energy: -129.020 Base-Backbone interact. energy: -1.690 local terms energy: -115.956659 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -429.635952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.635952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.596731 (E_RNA) where: Base-Base interactions energy: -300.514 where: short stacking energy: -110.803 Base-Backbone interact. energy: -1.653 local terms energy: -134.429801 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 6.961 (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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -331.051463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.051463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.571043 (E_RNA) where: Base-Base interactions energy: -243.623 where: short stacking energy: -92.238 Base-Backbone interact. energy: 4.345 local terms energy: -99.293275 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -19.211 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: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -580.983759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.983759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353279 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.001 local terms energy: -164.230643 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.413 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: 39 Temperature: 0.950000 Total energy: -579.703765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.926971 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.000 local terms energy: -161.363416 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -571.973416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220909 (E_RNA) where: Base-Base interactions energy: -415.537 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.002 local terms energy: -156.681559 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -559.494632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782325 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.003 local terms energy: -162.247244 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -559.200586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.200586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249443 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.005 local terms energy: -151.415917 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -538.808170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.808170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.221757 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.055 local terms energy: -148.903098 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -46.751 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: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -489.474412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.474412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.091654 (E_RNA) where: Base-Base interactions energy: -353.347 where: short stacking energy: -138.375 Base-Backbone interact. energy: -0.078 local terms energy: -139.666145 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -457.967441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.967441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.798442 (E_RNA) where: Base-Base interactions energy: -338.269 where: short stacking energy: -130.933 Base-Backbone interact. energy: 1.090 local terms energy: -131.619018 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 10.831 (S_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: 39 Temperature: 1.300000 Total energy: -444.132581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.132581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.831205 (E_RNA) where: Base-Base interactions energy: -324.322 where: short stacking energy: -122.714 Base-Backbone interact. energy: -1.402 local terms energy: -125.106373 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 6.699 (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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -309.977975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.977975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.520745 (E_RNA) where: Base-Base interactions energy: -232.875 where: short stacking energy: -84.010 Base-Backbone interact. energy: 1.223 local terms energy: -92.220507 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 13.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -584.163652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.163652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.321173 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.001 local terms energy: -162.897659 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -580.626474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797408 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.008 local terms energy: -161.617306 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -50.940 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -570.506772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.260527 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.735 local terms energy: -157.949945 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -49.086 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -564.550841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.550841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.409920 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.307 local terms energy: -148.876114 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.232 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -545.456478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.456478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.789727 (E_RNA) where: Base-Base interactions energy: -391.270 where: short stacking energy: -147.167 Base-Backbone interact. energy: -0.286 local terms energy: -154.555721 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -536.628881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.628881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.991962 (E_RNA) where: Base-Base interactions energy: -387.199 where: short stacking energy: -143.791 Base-Backbone interact. energy: -0.000 local terms energy: -149.792728 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -474.716280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.716280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.129925 (E_RNA) where: Base-Base interactions energy: -351.101 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.423 local terms energy: -130.606588 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -445.082463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.082463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.878098 (E_RNA) where: Base-Base interactions energy: -328.254 where: short stacking energy: -129.427 Base-Backbone interact. energy: -0.499 local terms energy: -124.125354 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 7.796 (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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -423.454641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.454641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.662889 (E_RNA) where: Base-Base interactions energy: -314.085 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.680 local terms energy: -115.897639 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 7.208 (S_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: 40 Temperature: 1.350000 Total energy: -321.494571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.494571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.204009 (E_RNA) where: Base-Base interactions energy: -238.485 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.113 local terms energy: -90.605853 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 7.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -585.648956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.949215 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.486 local terms energy: -159.377946 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -578.337261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.337261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770343 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.013 local terms energy: -158.048000 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -564.744444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.744444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.121167 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.003 local terms energy: -143.937993 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -571.249460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570848 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.005 local terms energy: -161.914687 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -549.188305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.188305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.905417 (E_RNA) where: Base-Base interactions energy: -389.838 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.411 local terms energy: -159.656482 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -544.496846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.496846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.800343 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.125 local terms energy: -145.319888 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -477.601483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.601483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.760400 (E_RNA) where: Base-Base interactions energy: -364.084 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.117 local terms energy: -116.558787 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -34.642 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -442.426334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.426334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.195183 (E_RNA) where: Base-Base interactions energy: -329.904 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.803 local terms energy: -124.488856 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 12.769 (S_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: -444.760861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.760861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.137162 (E_RNA) where: Base-Base interactions energy: -323.375 where: short stacking energy: -123.676 Base-Backbone interact. energy: -0.149 local terms energy: -131.612844 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 10.376 (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: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -307.590159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.590159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.367254 (E_RNA) where: Base-Base interactions energy: -222.961 where: short stacking energy: -90.996 Base-Backbone interact. energy: -0.570 local terms energy: -100.836328 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -21.016 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: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -588.420199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.420199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735896 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.005 local terms energy: -159.046713 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -49.862 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -585.353205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.353205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557562 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.051 local terms energy: -164.373012 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -49.842 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: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -565.006739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.006739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.620628 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.009 local terms energy: -152.535654 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -50.596 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: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -565.954279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407417 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.001 local terms energy: -163.474473 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.202 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: 42 Temperature: 1.100000 Total energy: -553.935579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124432 (E_RNA) where: Base-Base interactions energy: -407.525 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.002 local terms energy: -146.597542 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.029 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -550.752297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.061158 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -148.777 Base-Backbone interact. energy: -0.008 local terms energy: -152.056309 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -49.244 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -448.721840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.721840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.089305 (E_RNA) where: Base-Base interactions energy: -330.579 where: short stacking energy: -126.044 Base-Backbone interact. energy: -1.476 local terms energy: -124.618007 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -478.723551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.723551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.348795 (E_RNA) where: Base-Base interactions energy: -358.265 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.114 local terms energy: -121.969119 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -415.328284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.328284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.074477 (E_RNA) where: Base-Base interactions energy: -292.605 where: short stacking energy: -121.155 Base-Backbone interact. energy: -0.471 local terms energy: -132.998268 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 10.746 (S_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: 42 Temperature: 1.350000 Total energy: -317.006688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.006688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.678525 (E_RNA) where: Base-Base interactions energy: -232.986 where: short stacking energy: -85.933 Base-Backbone interact. energy: -0.732 local terms energy: -109.960224 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 26.672 (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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -588.253096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.795097 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.035 local terms energy: -164.534036 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.949 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: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -570.313510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.665919 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.002 local terms energy: -160.113611 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -566.046636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.046636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.232751 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.001 local terms energy: -155.303371 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -564.112041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.112041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.630895 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.295 local terms energy: -162.566597 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -559.376670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.376670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839852 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.711 local terms energy: -155.186019 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -557.242644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.242644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.380039 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.576 local terms energy: -147.308058 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -461.956526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.956526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.050880 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -127.297 Base-Backbone interact. energy: -0.889 local terms energy: -137.284047 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -491.952440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.952440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.708024 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.311 local terms energy: -128.248894 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -409.664552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.664552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.730533 (E_RNA) where: Base-Base interactions energy: -293.040 where: short stacking energy: -101.028 Base-Backbone interact. energy: -0.106 local terms energy: -121.585373 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -33.752 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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -336.654326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.654326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.913863 (E_RNA) where: Base-Base interactions energy: -248.582 where: short stacking energy: -92.510 Base-Backbone interact. energy: 0.441 local terms energy: -103.772496 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -19.605 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: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -581.962468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.530594 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.035 local terms energy: -159.569045 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -573.924310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163776 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.004 local terms energy: -157.573604 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.907 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -569.538542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.538542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886850 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.002 local terms energy: -151.155444 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -51.502 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -571.423035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677796 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.005 local terms energy: -153.374996 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -567.496906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.750898 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.003 local terms energy: -156.528714 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -552.763757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.763757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.211195 (E_RNA) where: Base-Base interactions energy: -395.765 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.795 local terms energy: -156.651501 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -495.404571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.404571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.399561 (E_RNA) where: Base-Base interactions energy: -359.804 where: short stacking energy: -140.180 Base-Backbone interact. energy: -0.767 local terms energy: -138.828668 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -451.482495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.482495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.059291 (E_RNA) where: Base-Base interactions energy: -319.373 where: short stacking energy: -114.977 Base-Backbone interact. energy: -0.857 local terms energy: -136.829261 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 5.577 (S_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: 44 Temperature: 1.300000 Total energy: -442.577572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.577572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.875293 (E_RNA) where: Base-Base interactions energy: -320.495 where: short stacking energy: -125.022 Base-Backbone interact. energy: -0.547 local terms energy: -134.832899 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 13.298 (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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -285.774956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.774956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.660767 (E_RNA) where: Base-Base interactions energy: -224.038 where: short stacking energy: -79.404 Base-Backbone interact. energy: 3.153 local terms energy: -77.775985 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 12.886 (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: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -582.313398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.313398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470095 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.082 local terms energy: -159.915261 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.157 (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: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -575.889563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.889563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.054504 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.008 local terms energy: -153.616563 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -574.766486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.766486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124167 (E_RNA) where: Base-Base interactions energy: -412.414 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.528 local terms energy: -162.183056 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.841 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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -566.329468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.329468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.734215 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.006 local terms energy: -163.841926 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -564.829740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278778 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.122 local terms energy: -162.358815 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -552.088961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.335401 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.123 local terms energy: -149.797198 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -494.491045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.491045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.813689 (E_RNA) where: Base-Base interactions energy: -364.991 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.115 local terms energy: -130.707813 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -452.818690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.818690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.916102 (E_RNA) where: Base-Base interactions energy: -340.251 where: short stacking energy: -134.226 Base-Backbone interact. energy: -1.291 local terms energy: -118.373213 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -424.105449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.105449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.302993 (E_RNA) where: Base-Base interactions energy: -317.225 where: short stacking energy: -132.597 Base-Backbone interact. energy: 0.079 local terms energy: -115.606313 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 7.198 (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: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -325.665399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.665399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.610108 (E_RNA) where: Base-Base interactions energy: -221.219 where: short stacking energy: -66.737 Base-Backbone interact. energy: 1.046 local terms energy: -117.538674 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -576.946561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.946561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.042358 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.122 local terms energy: -157.187728 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -573.536962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.536962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.726155 (E_RNA) where: Base-Base interactions energy: -410.020 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.002 local terms energy: -163.704307 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -575.782320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.782320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879249 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.001 local terms energy: -159.146184 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.958 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: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -562.555911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939154 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.043 local terms energy: -153.362706 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -553.844151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.844151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964101 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.001 local terms energy: -148.424065 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -554.778083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.778083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.375515 (E_RNA) where: Base-Base interactions energy: -397.337 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.239 local terms energy: -157.799148 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.146 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -500.708903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.708903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.090386 (E_RNA) where: Base-Base interactions energy: -376.523 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.082 local terms energy: -126.832998 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -452.675805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.675805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.672040 (E_RNA) where: Base-Base interactions energy: -348.545 where: short stacking energy: -130.469 Base-Backbone interact. energy: -1.001 local terms energy: -113.220525 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -417.463213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.463213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.403110 (E_RNA) where: Base-Base interactions energy: -314.480 where: short stacking energy: -121.014 Base-Backbone interact. energy: -0.313 local terms energy: -115.610453 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -308.117754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.117754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.541646 (E_RNA) where: Base-Base interactions energy: -217.213 where: short stacking energy: -67.752 Base-Backbone interact. energy: -0.703 local terms energy: -104.123157 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 12.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -592.375712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.375712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.733986 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.001 local terms energy: -165.942920 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -571.363705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.363705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587893 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.239 local terms energy: -160.040321 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.968 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -570.788154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172326 (E_RNA) where: Base-Base interactions energy: -409.976 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.445 local terms energy: -160.817744 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -562.503896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840436 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.048 local terms energy: -149.326803 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -553.481057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.678381 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.045 local terms energy: -143.462135 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -551.664370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.664370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.841739 (E_RNA) where: Base-Base interactions energy: -402.738 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.400 local terms energy: -148.702938 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.283 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: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -495.932445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.932445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.265245 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -129.097 Base-Backbone interact. energy: -0.032 local terms energy: -138.311894 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -445.938643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.938643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.613456 (E_RNA) where: Base-Base interactions energy: -328.056 where: short stacking energy: -122.407 Base-Backbone interact. energy: 1.813 local terms energy: -131.721436 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 11.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -429.130188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.130188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.922028 (E_RNA) where: Base-Base interactions energy: -308.668 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.611 local terms energy: -125.642480 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -351.941142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.941142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.816235 (E_RNA) where: Base-Base interactions energy: -271.945 where: short stacking energy: -96.064 Base-Backbone interact. energy: 1.913 local terms energy: -100.783841 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: 0.054 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 18.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -585.214154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.214154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395318 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.013 local terms energy: -161.224218 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -580.992209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.992209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.137157 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.216 local terms energy: -158.871560 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -568.213099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.213099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691649 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.002 local terms energy: -157.787605 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -560.540257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.540257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.980653 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.243 local terms energy: -148.634900 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -50.218 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: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -552.736779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.868227 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.000 local terms energy: -156.076836 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -554.242855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.242855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102243 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.010 local terms energy: -149.334971 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -47.840 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: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -495.676085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.676085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.441451 (E_RNA) where: Base-Base interactions energy: -357.947 where: short stacking energy: -138.134 Base-Backbone interact. energy: 0.939 local terms energy: -142.433784 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -43.160 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: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -454.133356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.133356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.574884 (E_RNA) where: Base-Base interactions energy: -353.140 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.532 local terms energy: -109.069933 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -437.289195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.289195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.730774 (E_RNA) where: Base-Base interactions energy: -310.871 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.966 local terms energy: -137.893984 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 12.442 (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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -310.014411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.014411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.095439 (E_RNA) where: Base-Base interactions energy: -234.083 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.361 local terms energy: -87.651827 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 12.081 (S_DIST_RNA) chem. 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: -577.546768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.546768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.210438 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.002 local terms energy: -169.024743 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -573.206644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.206644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.049888 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.336 local terms energy: -165.113754 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -569.879310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.879310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317455 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.001 local terms energy: -158.343095 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -562.465491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.876178 (E_RNA) where: Base-Base interactions energy: -401.986 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.280 local terms energy: -160.609973 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -556.472036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.472036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.982361 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.001 local terms energy: -145.552186 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -558.016995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670576 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.002 local terms energy: -150.220265 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.611 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: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -514.347149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.347149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.768908 (E_RNA) where: Base-Base interactions energy: -371.463 where: short stacking energy: -132.899 Base-Backbone interact. energy: -0.138 local terms energy: -143.168205 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -42.446 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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -436.942074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.942074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.987538 (E_RNA) where: Base-Base interactions energy: -316.988 where: short stacking energy: -120.896 Base-Backbone interact. energy: -0.203 local terms energy: -126.796032 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 7.045 (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: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -443.411487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.411487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.583419 (E_RNA) where: Base-Base interactions energy: -341.331 where: short stacking energy: -126.364 Base-Backbone interact. energy: -1.491 local terms energy: -108.747045 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -328.852299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.852299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.825690 (E_RNA) where: Base-Base interactions energy: -255.943 where: short stacking energy: -70.808 Base-Backbone interact. energy: 1.738 local terms energy: -87.715649 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -585.618563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.618563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.759299 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.000 local terms energy: -169.004678 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -575.572535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.572535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968497 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.294 local terms energy: -158.420372 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.352 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: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -562.683408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.683408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.240787 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.001 local terms energy: -156.866820 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -559.245486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.245486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.602606 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.001 local terms energy: -153.471892 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.419 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: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -555.000294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.609846 (E_RNA) where: Base-Base interactions energy: -392.324 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.015 local terms energy: -163.269933 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -541.554093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.554093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.109544 (E_RNA) where: Base-Base interactions energy: -397.018 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.009 local terms energy: -145.081757 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -51.150 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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -519.096405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.096405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.248572 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -128.717 Base-Backbone interact. energy: -0.220 local terms energy: -136.738485 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -445.447184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.447184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.093965 (E_RNA) where: Base-Base interactions energy: -320.254 where: short stacking energy: -126.323 Base-Backbone interact. energy: 1.783 local terms energy: -134.623035 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -449.131517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.131517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.599446 (E_RNA) where: Base-Base interactions energy: -332.445 where: short stacking energy: -123.313 Base-Backbone interact. energy: -1.184 local terms energy: -122.447980 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -339.825181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.825181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.692958 (E_RNA) where: Base-Base interactions energy: -255.869 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.599 local terms energy: -92.224297 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -579.584465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.584465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777601 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.002 local terms energy: -162.110233 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -576.717376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.717376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.097415 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.014 local terms energy: -159.600343 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -561.511180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.511180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663959 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.000 local terms energy: -150.886558 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -556.701175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.701175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236852 (E_RNA) where: Base-Base interactions energy: -407.815 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.124 local terms energy: -149.298053 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -47.683 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -553.086549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.086549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.077186 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.001 local terms energy: -152.935161 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -549.817778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.817778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572323 (E_RNA) where: Base-Base interactions energy: -393.334 where: short stacking energy: -149.849 Base-Backbone interact. energy: 1.884 local terms energy: -159.122871 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -510.818412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.818412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.945770 (E_RNA) where: Base-Base interactions energy: -363.490 where: short stacking energy: -133.202 Base-Backbone interact. energy: -0.237 local terms energy: -148.218284 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -449.314215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.314215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.324675 (E_RNA) where: Base-Base interactions energy: -334.906 where: short stacking energy: -124.744 Base-Backbone interact. energy: -0.439 local terms energy: -119.980281 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 6.010 (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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -432.334031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.334031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.325544 (E_RNA) where: Base-Base interactions energy: -321.382 where: short stacking energy: -121.831 Base-Backbone interact. energy: 1.806 local terms energy: -120.749767 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -32.576 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -341.050712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.050712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.895320 (E_RNA) where: Base-Base interactions energy: -247.445 where: short stacking energy: -91.088 Base-Backbone interact. energy: 0.457 local terms energy: -106.002283 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 11.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -581.335234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.559296 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.085 local terms energy: -163.261231 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -579.919012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.919012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142730 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.047 local terms energy: -162.503912 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -51.324 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -577.332817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.549561 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.053 local terms energy: -157.790362 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -569.185698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.360143 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.211 local terms energy: -159.621388 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -563.842677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.190193 (E_RNA) where: Base-Base interactions energy: -406.631 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.055 local terms energy: -157.504726 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.471 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -535.200959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.200959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.000874 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.010 local terms energy: -145.626667 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -513.363779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.363779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.031188 (E_RNA) where: Base-Base interactions energy: -378.981 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.040 local terms energy: -135.010612 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -44.772 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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -452.800456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.800456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.333865 (E_RNA) where: Base-Base interactions energy: -325.796 where: short stacking energy: -121.428 Base-Backbone interact. energy: -0.534 local terms energy: -141.003807 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 14.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -433.587319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.587319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.960866 (E_RNA) where: Base-Base interactions energy: -315.035 where: short stacking energy: -124.469 Base-Backbone interact. energy: -0.584 local terms energy: -124.341891 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 6.374 (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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -351.511306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.511306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.638289 (E_RNA) where: Base-Base interactions energy: -256.494 where: short stacking energy: -94.914 Base-Backbone interact. energy: 1.498 local terms energy: -103.642203 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -586.180255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.263222 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.001 local terms energy: -168.239010 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.388 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: 53 Temperature: 0.950000 Total energy: -574.146523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546004 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.044 local terms energy: -162.035427 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -571.777130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031079 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.000 local terms energy: -155.430014 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -556.879431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.879431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.100053 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.001 local terms energy: -146.380340 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -556.905512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.288890 (E_RNA) where: Base-Base interactions energy: -399.664 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.003 local terms energy: -157.621540 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -546.691938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.691938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.292463 (E_RNA) where: Base-Base interactions energy: -385.892 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.001 local terms energy: -161.398860 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -512.230516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.230516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.243024 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.577 local terms energy: -135.264720 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -42.887 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -445.529437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.529437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.495814 (E_RNA) where: Base-Base interactions energy: -336.007 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.379 local terms energy: -118.110009 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 8.966 (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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -445.408897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.408897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.787112 (E_RNA) where: Base-Base interactions energy: -335.089 where: short stacking energy: -130.072 Base-Backbone interact. energy: 0.620 local terms energy: -119.318729 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -387.948363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.948363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.596860 (E_RNA) where: Base-Base interactions energy: -277.788 where: short stacking energy: -104.498 Base-Backbone interact. energy: 0.068 local terms energy: -114.877554 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -579.973100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.973100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.096808 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.049 local terms energy: -161.370211 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -579.760319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.760319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.894290 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.001 local terms energy: -155.569444 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -571.267200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.267200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.581442 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.002 local terms energy: -165.245482 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -51.151 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -558.744425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.744425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931780 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.009 local terms energy: -145.998210 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -50.501 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -568.189575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.189575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602330 (E_RNA) where: Base-Base interactions energy: -406.846 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.022 local terms energy: -161.734718 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.402 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: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -562.846213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412772 (E_RNA) where: Base-Base interactions energy: -407.683 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.046 local terms energy: -155.683444 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -47.456 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -515.955487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.955487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.501007 (E_RNA) where: Base-Base interactions energy: -386.536 where: short stacking energy: -148.801 Base-Backbone interact. energy: -1.250 local terms energy: -128.714857 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -432.258831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.258831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.207579 (E_RNA) where: Base-Base interactions energy: -321.100 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.464 local terms energy: -115.643444 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 4.949 (S_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: 54 Temperature: 1.300000 Total energy: -456.768033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.768033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.182333 (E_RNA) where: Base-Base interactions energy: -339.639 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.635 local terms energy: -124.907499 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -381.684608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.684608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.837542 (E_RNA) where: Base-Base interactions energy: -272.601 where: short stacking energy: -94.153 Base-Backbone interact. energy: -1.309 local terms energy: -116.927582 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 9.153 (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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -583.738980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.738980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.878994 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.001 local terms energy: -169.763277 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -591.420200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.420200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693518 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.005 local terms energy: -164.515371 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.995 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: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -577.417315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.417315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368241 (E_RNA) where: Base-Base interactions energy: -415.290 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.001 local terms energy: -163.077643 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -52.088 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: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -565.603162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.603162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.749270 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.043 local terms energy: -162.731963 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -562.763977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.763977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819693 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.575 local terms energy: -157.143668 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -535.127134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.127134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.882568 (E_RNA) where: Base-Base interactions energy: -387.296 where: short stacking energy: -143.904 Base-Backbone interact. energy: -1.467 local terms energy: -147.119668 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -548.551619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.551619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.359787 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.000 local terms energy: -159.460781 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.587 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: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -459.493344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.493344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.622430 (E_RNA) where: Base-Base interactions energy: -341.466 where: short stacking energy: -123.319 Base-Backbone interact. energy: -0.484 local terms energy: -121.672315 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -39.001 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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -433.772094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.772094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.674463 (E_RNA) where: Base-Base interactions energy: -324.767 where: short stacking energy: -127.080 Base-Backbone interact. energy: -0.350 local terms energy: -114.557775 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -350.587634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.587634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.944437 (E_RNA) where: Base-Base interactions energy: -269.317 where: short stacking energy: -97.896 Base-Backbone interact. energy: -0.452 local terms energy: -92.175612 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 11.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -592.904732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414218 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.239 local terms energy: -175.708904 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -52.051 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: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -572.199102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.199102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.527450 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.001 local terms energy: -157.906729 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.926 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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -575.722922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676230 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.001 local terms energy: -160.702541 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -52.249 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -564.807614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.807614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.569554 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.002 local terms energy: -151.795708 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -573.009620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.009620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.101520 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.001 local terms energy: -167.013455 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -534.465623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.465623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.797784 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.940 local terms energy: -139.910481 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -559.871401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.871401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.115112 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.000 local terms energy: -160.852908 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -455.037110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.037110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.408399 (E_RNA) where: Base-Base interactions energy: -330.772 where: short stacking energy: -131.245 Base-Backbone interact. energy: -0.296 local terms energy: -130.341072 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -40.087 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: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -417.745117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.745117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.039871 (E_RNA) where: Base-Base interactions energy: -305.689 where: short stacking energy: -117.404 Base-Backbone interact. energy: -0.041 local terms energy: -123.078906 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -367.697108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.697108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.020222 (E_RNA) where: Base-Base interactions energy: -278.939 where: short stacking energy: -99.513 Base-Backbone interact. energy: -0.695 local terms energy: -93.385802 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -590.080089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.080089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460331 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.001 local terms energy: -167.025814 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -584.580433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.675376 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.003 local terms energy: -161.777170 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -50.646 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -568.979495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.979495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.417877 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.042 local terms energy: -153.467721 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -567.537552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.537552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.883723 (E_RNA) where: Base-Base interactions energy: -413.263 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.002 local terms energy: -154.618262 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -47.354 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -563.412101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.412101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.914903 (E_RNA) where: Base-Base interactions energy: -415.530 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.041 local terms energy: -149.926100 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -564.082966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.082966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.862239 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.282 local terms energy: -163.738015 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.739 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: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -521.579586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.579586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.751675 (E_RNA) where: Base-Base interactions energy: -382.064 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.507 local terms energy: -140.180694 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -466.817024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.817024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.885438 (E_RNA) where: Base-Base interactions energy: -338.127 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.254 local terms energy: -136.504210 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -407.737371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.737371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.751478 (E_RNA) where: Base-Base interactions energy: -297.424 where: short stacking energy: -111.741 Base-Backbone interact. energy: 0.516 local terms energy: -121.842967 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 11.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -386.045571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.045571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.464612 (E_RNA) where: Base-Base interactions energy: -301.806 where: short stacking energy: -100.204 Base-Backbone interact. energy: -0.576 local terms energy: -92.082893 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 8.419 (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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -586.567819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.567819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.834330 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.000 local terms energy: -164.035431 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.755 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: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -574.376060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.376060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.533105 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.001 local terms energy: -159.185973 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.877 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -574.697246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.697246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852596 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.000 local terms energy: -162.193161 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -575.459094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.459094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.096762 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.005 local terms energy: -165.368632 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.638 (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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -565.181289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.181289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.768220 (E_RNA) where: Base-Base interactions energy: -409.180 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.008 local terms energy: -156.580068 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -552.689411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.689411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.111624 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.023 local terms energy: -151.937611 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -518.038483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.038483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.938607 (E_RNA) where: Base-Base interactions energy: -383.758 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.028 local terms energy: -137.152182 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 2.900 (S_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: 58 Temperature: 1.250000 Total energy: -460.274174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.274174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.488014 (E_RNA) where: Base-Base interactions energy: -345.914 where: short stacking energy: -128.057 Base-Backbone interact. energy: -0.279 local terms energy: -118.295102 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -412.812001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.812001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.870365 (E_RNA) where: Base-Base interactions energy: -296.361 where: short stacking energy: -118.005 Base-Backbone interact. energy: -0.080 local terms energy: -124.429697 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 8.058 (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: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -427.422007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.422007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.409682 (E_RNA) where: Base-Base interactions energy: -306.755 where: short stacking energy: -106.819 Base-Backbone interact. energy: -0.240 local terms energy: -123.414299 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -586.877686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.877686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.086110 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.000 local terms energy: -163.288966 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -572.427057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.427057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.000362 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.004 local terms energy: -151.199643 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.537 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: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -576.541503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.541503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.154879 (E_RNA) where: Base-Base interactions energy: -411.632 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.001 local terms energy: -165.522152 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -571.365985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.365985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.686595 (E_RNA) where: Base-Base interactions energy: -416.257 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.447 local terms energy: -154.982817 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -555.593225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.593225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173500 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.289 local terms energy: -149.601297 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -552.467033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.467033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.613006 (E_RNA) where: Base-Base interactions energy: -408.817 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.044 local terms energy: -144.060264 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -525.793487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.793487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.387411 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.164 local terms energy: -139.306758 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -463.856500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.856500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.129946 (E_RNA) where: Base-Base interactions energy: -335.233 where: short stacking energy: -115.560 Base-Backbone interact. energy: -1.238 local terms energy: -132.658752 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -433.470796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.470796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.930925 (E_RNA) where: Base-Base interactions energy: -349.536 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.005 local terms energy: -92.584945 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -443.504831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.504831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.952086 (E_RNA) where: Base-Base interactions energy: -325.764 where: short stacking energy: -121.213 Base-Backbone interact. energy: 1.083 local terms energy: -127.271227 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 8.447 (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: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -588.753493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.013195 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.000 local terms energy: -173.161414 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -576.384267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693891 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.001 local terms energy: -166.339735 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -569.211392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.211392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460610 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.004 local terms energy: -157.355019 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -563.467233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894613 (E_RNA) where: Base-Base interactions energy: -403.027 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.867050 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -51.516 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -565.174440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.174440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307480 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.055 local terms energy: -156.841681 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -49.910 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -548.302263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.302263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.902385 (E_RNA) where: Base-Base interactions energy: -393.701 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.001 local terms energy: -156.825691 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.600 (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: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -533.594840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.594840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.653500 (E_RNA) where: Base-Base interactions energy: -385.393 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.055 local terms energy: -148.205831 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -470.064149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.064149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.994972 (E_RNA) where: Base-Base interactions energy: -345.881 where: short stacking energy: -125.127 Base-Backbone interact. energy: -1.119 local terms energy: -123.995049 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -467.644895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.644895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.285481 (E_RNA) where: Base-Base interactions energy: -344.128 where: short stacking energy: -125.135 Base-Backbone interact. energy: 0.071 local terms energy: -124.227979 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -402.463212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.463212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.657581 (E_RNA) where: Base-Base interactions energy: -304.202 where: short stacking energy: -116.611 Base-Backbone interact. energy: 0.875 local terms energy: -104.330228 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 5.194 (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: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -581.904595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.904595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.126799 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.003 local terms energy: -163.143304 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -579.102733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.102733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748981 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.566 local terms energy: -162.337774 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -565.781006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.781006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437542 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.000 local terms energy: -159.971833 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -48.619 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -562.093064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249991 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.006 local terms energy: -162.148727 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -51.024 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: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -568.058426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.058426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368158 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.002 local terms energy: -153.687804 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -557.425063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.425063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.744881 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.002 local terms energy: -146.462820 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -51.861 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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -528.180307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.180307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.334795 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.021 local terms energy: -142.926059 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -473.311757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.311757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.024026 (E_RNA) where: Base-Base interactions energy: -345.948 where: short stacking energy: -131.562 Base-Backbone interact. energy: -0.329 local terms energy: -129.747334 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 2.712 (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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -428.152283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.152283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.752228 (E_RNA) where: Base-Base interactions energy: -310.692 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.484 local terms energy: -120.576406 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -442.184470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.184470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.581415 (E_RNA) where: Base-Base interactions energy: -325.889 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.038 local terms energy: -121.654291 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -40.234 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: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -594.276714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.713175 (E_RNA) where: Base-Base interactions energy: -426.916 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.002 local terms energy: -167.796015 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.491 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -578.715242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.539256 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.001 local terms energy: -162.090798 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.109 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -570.745590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.745590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.035207 (E_RNA) where: Base-Base interactions energy: -409.340 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.240 local terms energy: -161.454738 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.499 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: 62 Temperature: 1.050000 Total energy: -566.147260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.187842 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.003 local terms energy: -154.814132 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -559.684351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.684351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.432400 (E_RNA) where: Base-Base interactions energy: -396.140 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.012 local terms energy: -164.857689 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -554.379398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.800526 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.004 local terms energy: -150.382347 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -482.289238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.289238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.253061 (E_RNA) where: Base-Base interactions energy: -350.131 where: short stacking energy: -128.799 Base-Backbone interact. energy: -0.464 local terms energy: -132.658521 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -37.640 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: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -514.184718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.184718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.484959 (E_RNA) where: Base-Base interactions energy: -380.936 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.016 local terms energy: -134.141355 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -460.490811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.490811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.083299 (E_RNA) where: Base-Base interactions energy: -337.086 where: short stacking energy: -119.905 Base-Backbone interact. energy: -0.008 local terms energy: -128.989847 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -415.827242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.827242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.510899 (E_RNA) where: Base-Base interactions energy: -307.072 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.187 local terms energy: -112.251673 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -578.514332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.514332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.929551 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.001 local terms energy: -157.819829 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -49.259 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -578.882459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332657 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.158 local terms energy: -154.134616 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.022 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: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -582.181769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581524 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.413 local terms energy: -166.645563 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.952 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -565.674443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.858668 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.007 local terms energy: -156.412670 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -50.642 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -562.591644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.910077 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.000 local terms energy: -164.815107 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -555.826625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.440765 (E_RNA) where: Base-Base interactions energy: -402.316 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.239 local terms energy: -153.885970 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -488.378914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.378914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.914098 (E_RNA) where: Base-Base interactions energy: -355.648 where: short stacking energy: -138.562 Base-Backbone interact. energy: 0.200 local terms energy: -138.466932 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -532.835018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.835018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514066 (E_RNA) where: Base-Base interactions energy: -392.895 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.043 local terms energy: -140.575222 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -469.054259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.054259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.129893 (E_RNA) where: Base-Base interactions energy: -353.135 where: short stacking energy: -123.897 Base-Backbone interact. energy: -0.029 local terms energy: -119.966524 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 4.076 (S_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: 63 Temperature: 1.350000 Total energy: -427.226089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.226089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.405382 (E_RNA) where: Base-Base interactions energy: -318.599 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.403 local terms energy: -110.403239 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -31.108 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: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -580.315258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.315258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.783463 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.125 local terms energy: -159.560774 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -571.718267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228788 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.123 local terms energy: -149.965922 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -562.860160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.213103 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.003 local terms energy: -155.017304 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -49.486 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: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -560.322239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.735511 (E_RNA) where: Base-Base interactions energy: -411.628 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.001 local terms energy: -149.940920 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -558.875428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.133300 (E_RNA) where: Base-Base interactions energy: -411.084 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.001 local terms energy: -148.536147 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -550.278315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.952279 (E_RNA) where: Base-Base interactions energy: -398.048 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.002 local terms energy: -152.901961 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -542.426979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.426979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779269 (E_RNA) where: Base-Base interactions energy: -406.324 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.134 local terms energy: -136.320791 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.179 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -474.403716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.403716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.368281 (E_RNA) where: Base-Base interactions energy: -335.846 where: short stacking energy: -121.168 Base-Backbone interact. energy: -0.423 local terms energy: -139.099478 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -39.401 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: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -440.380031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.380031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.248328 (E_RNA) where: Base-Base interactions energy: -326.312 where: short stacking energy: -121.023 Base-Backbone interact. energy: 2.151 local terms energy: -120.087821 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -471.030315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.030315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.093892 (E_RNA) where: Base-Base interactions energy: -347.670 where: short stacking energy: -129.783 Base-Backbone interact. energy: 0.100 local terms energy: -127.523541 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 4.064 (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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -577.271199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.271199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552576 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.004 local terms energy: -156.977751 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.746 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -579.909351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310622 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.005 local terms energy: -162.954621 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -51.304 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: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -573.736506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.181001 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.156 local terms energy: -155.842918 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.051 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: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -563.829384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.829384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.260981 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.041 local terms energy: -152.975916 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -51.164 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -568.396806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.396806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.041025 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.042 local terms energy: -153.457907 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -47.166 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: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -553.891351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.891351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.963848 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.003 local terms energy: -141.723845 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -536.281799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601357 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.043 local terms energy: -133.586345 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -481.078513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.078513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.961333 (E_RNA) where: Base-Base interactions energy: -356.165 where: short stacking energy: -129.947 Base-Backbone interact. energy: 1.408 local terms energy: -127.204335 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -447.081494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.081494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.289294 (E_RNA) where: Base-Base interactions energy: -322.273 where: short stacking energy: -125.759 Base-Backbone interact. energy: 0.130 local terms energy: -129.145840 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -504.648774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.648774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.565192 (E_RNA) where: Base-Base interactions energy: -371.264 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.223 local terms energy: -134.077515 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -586.431829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.431829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817369 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.001 local terms energy: -158.643996 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -572.659362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.676179 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.046 local terms energy: -161.004115 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -565.208286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.208286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.436928 (E_RNA) where: Base-Base interactions energy: -400.122 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.000 local terms energy: -165.314426 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -564.956407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.956407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.283846 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.575 local terms energy: -155.276773 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -558.237565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.237565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.358715 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.001 local terms energy: -147.442260 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -548.972735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.972735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.252867 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.001 local terms energy: -145.273296 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -546.117186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.117186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.537452 (E_RNA) where: Base-Base interactions energy: -399.668 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.003 local terms energy: -146.866056 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -492.317765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.317765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.407930 (E_RNA) where: Base-Base interactions energy: -362.577 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.583 local terms energy: -130.247738 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -527.106423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679893 (E_RNA) where: Base-Base interactions energy: -396.407 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.042 local terms energy: -131.230659 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -434.124544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.124544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.835388 (E_RNA) where: Base-Base interactions energy: -321.176 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.587 local terms energy: -119.072809 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 6.711 (S_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: 67 Temperature: 0.900000 Total energy: -583.610781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.933012 (E_RNA) where: Base-Base interactions energy: -421.766 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.000 local terms energy: -162.166668 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.733 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -576.838783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.838783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080818 (E_RNA) where: Base-Base interactions energy: -416.880 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.007 local terms energy: -160.193604 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -571.735134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.317724 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.003 local terms energy: -169.538966 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.142 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: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -559.832371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.832371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.252157 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -155.719 Base-Backbone interact. energy: -0.023 local terms energy: -154.218863 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -561.521930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.521930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.900932 (E_RNA) where: Base-Base interactions energy: -407.339 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.009 local terms energy: -154.553057 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.260 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: 67 Temperature: 1.150000 Total energy: -551.143570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.143570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.784308 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.002 local terms energy: -155.219340 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -529.704265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.704265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.890889 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.189 local terms energy: -133.934736 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -524.084800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.084800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.890460 (E_RNA) where: Base-Base interactions energy: -376.811 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.004 local terms energy: -148.074539 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -485.719932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.719932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.407344 (E_RNA) where: Base-Base interactions energy: -357.625 where: short stacking energy: -128.923 Base-Backbone interact. energy: -0.518 local terms energy: -128.265125 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -38.315 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: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -421.877682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.877682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.116258 (E_RNA) where: Base-Base interactions energy: -314.475 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.062 local terms energy: -114.579145 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -586.629130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782544 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.003 local terms energy: -163.657794 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -580.338496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.338496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577938 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.041 local terms energy: -162.788059 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -570.748451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767106 (E_RNA) where: Base-Base interactions energy: -414.843 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.000 local terms energy: -157.591300 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -562.803525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.137048 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.001 local terms energy: -156.918111 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -557.861713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.861713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.361026 (E_RNA) where: Base-Base interactions energy: -412.523 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.001 local terms energy: -145.836676 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.155 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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -549.662019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.662019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.539580 (E_RNA) where: Base-Base interactions energy: -403.130 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.018 local terms energy: -147.391577 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -551.120562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.120562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.763481 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.000 local terms energy: -148.479207 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -535.881096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.881096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.956791 (E_RNA) where: Base-Base interactions energy: -381.732 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.004 local terms energy: -154.220976 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -503.545168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.545168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.996311 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -140.042 Base-Backbone interact. energy: -0.303 local terms energy: -136.784724 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -428.522888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.522888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.914348 (E_RNA) where: Base-Base interactions energy: -319.081 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.026 local terms energy: -111.806808 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -589.584079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.584079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.820829 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.002 local terms energy: -172.399412 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -51.821 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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -577.598101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061111 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -160.243 Base-Backbone interact. energy: 0.529 local terms energy: -156.118956 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -575.000192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.000192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.305149 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.165 local terms energy: -161.811177 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.530 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -566.926583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.327587 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.000 local terms energy: -162.381295 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -565.232509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.232509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494625 (E_RNA) where: Base-Base interactions energy: -404.762 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.003 local terms energy: -160.729456 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -549.801597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.801597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.331967 (E_RNA) where: Base-Base interactions energy: -393.357 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.593 local terms energy: -156.381865 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -541.126947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.126947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.620061 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.031 local terms energy: -148.968574 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -517.786297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.786297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081528 (E_RNA) where: Base-Base interactions energy: -390.103 where: short stacking energy: -145.500 Base-Backbone interact. energy: -0.307 local terms energy: -127.671652 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -483.354352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.354352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.105450 (E_RNA) where: Base-Base interactions energy: -355.281 where: short stacking energy: -128.669 Base-Backbone interact. energy: 6.157 local terms energy: -135.982188 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 1.751 (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: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -440.020215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.020215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.112368 (E_RNA) where: Base-Base interactions energy: -322.795 where: short stacking energy: -120.588 Base-Backbone interact. energy: 0.627 local terms energy: -121.944280 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -581.778953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.778953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279453 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.002 local terms energy: -166.512202 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -575.009100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.009100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352496 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.011 local terms energy: -160.281898 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -567.788385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.086220 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.001 local terms energy: -146.078645 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.519 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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -560.619992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.619992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.800551 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.001 local terms energy: -148.399103 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -566.973056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.973056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344559 (E_RNA) where: Base-Base interactions energy: -407.054 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.000 local terms energy: -160.289948 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -51.083 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -558.522795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.289676 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.001 local terms energy: -145.088209 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -530.150095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.150095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.746063 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.032 local terms energy: -141.052188 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -47.551 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -524.775895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.775895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.208153 (E_RNA) where: Base-Base interactions energy: -377.563 where: short stacking energy: -145.598 Base-Backbone interact. energy: -0.016 local terms energy: -147.629366 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -43.505 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: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -477.235308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.235308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.099737 (E_RNA) where: Base-Base interactions energy: -365.171 where: short stacking energy: -136.360 Base-Backbone interact. energy: 2.358 local terms energy: -115.286891 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -429.141726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.141726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.625644 (E_RNA) where: Base-Base interactions energy: -307.612 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.345 local terms energy: -127.668631 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 6.484 (S_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: 71 Temperature: 0.900000 Total energy: -587.239288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.239288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804232 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.002 local terms energy: -167.765364 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -569.613707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.613707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.860365 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.385613 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -564.287018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.287018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774816 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.028 local terms energy: -160.259306 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -569.775782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.775782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.982400 (E_RNA) where: Base-Base interactions energy: -414.815 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.242 local terms energy: -154.925729 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -567.308376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.308376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.962105 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.001 local terms energy: -155.903822 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -52.081 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: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -563.409149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.409149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.673848 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.002 local terms energy: -152.418601 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.930 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: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -531.005893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.005893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.238270 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.001 local terms energy: -144.794054 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -540.275326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.275326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.702576 (E_RNA) where: Base-Base interactions energy: -388.261 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.001 local terms energy: -152.440352 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -491.354805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.354805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.289873 (E_RNA) where: Base-Base interactions energy: -358.419 where: short stacking energy: -134.364 Base-Backbone interact. energy: 2.788 local terms energy: -137.659498 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -436.488376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.488376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.177048 (E_RNA) where: Base-Base interactions energy: -309.295 where: short stacking energy: -125.036 Base-Backbone interact. energy: -0.003 local terms energy: -129.879666 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -32.323 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: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -583.971138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.971138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.188360 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.008 local terms energy: -157.894173 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -50.940 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: 72 Temperature: 0.950000 Total energy: -578.786071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.786071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157776 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.002 local terms energy: -153.913900 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.482 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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -569.382981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.382981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582489 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.075 local terms energy: -157.862192 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -573.216087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.216087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536534 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.124 local terms energy: -166.800304 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -565.937453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.937453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.489772 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.672 local terms energy: -155.287025 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -554.771605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.771605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.339545 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.001 local terms energy: -151.036156 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -550.074961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.074961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.889396 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.009 local terms energy: -143.083083 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -527.218134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.218134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.508082 (E_RNA) where: Base-Base interactions energy: -373.588 where: short stacking energy: -140.790 Base-Backbone interact. energy: -0.285 local terms energy: -154.635205 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -45.712 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: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -488.693898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.693898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.310166 (E_RNA) where: Base-Base interactions energy: -351.000 where: short stacking energy: -129.442 Base-Backbone interact. energy: -0.125 local terms energy: -138.184832 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -425.686513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.686513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.533772 (E_RNA) where: Base-Base interactions energy: -308.386 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.011 local terms energy: -123.137671 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -582.269200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.269200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.374960 (E_RNA) where: Base-Base interactions energy: -421.162 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.001 local terms energy: -161.212764 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.302 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -575.950099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.455881 (E_RNA) where: Base-Base interactions energy: -415.475 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.001 local terms energy: -161.356291 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -571.426384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.426384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.659312 (E_RNA) where: Base-Base interactions energy: -412.811 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.042 local terms energy: -158.806565 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.348 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: 73 Temperature: 1.050000 Total energy: -564.201885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.201885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.649776 (E_RNA) where: Base-Base interactions energy: -403.197 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.005 local terms energy: -161.448173 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -569.038019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.038019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.004997 (E_RNA) where: Base-Base interactions energy: -406.918 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.001 local terms energy: -163.085594 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -50.255 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: 73 Temperature: 1.150000 Total energy: -546.895909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.895909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.522614 (E_RNA) where: Base-Base interactions energy: -400.461 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.290 local terms energy: -146.771971 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -548.816663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.816663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.900526 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.002 local terms energy: -137.312272 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -545.214996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.214996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.666738 (E_RNA) where: Base-Base interactions energy: -405.281 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.003 local terms energy: -140.383067 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -482.337743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.337743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.575373 (E_RNA) where: Base-Base interactions energy: -354.458 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.210 local terms energy: -128.907707 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -430.170414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.170414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.804825 (E_RNA) where: Base-Base interactions energy: -311.741 where: short stacking energy: -117.806 Base-Backbone interact. energy: -0.105 local terms energy: -124.959055 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -575.463681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.463681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.839701 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.000 local terms energy: -159.996044 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -580.434232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.434232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858712 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.000 local terms energy: -159.359435 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -568.309836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.798901 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.000 local terms energy: -149.254993 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -575.638043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.638043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.965171 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -162.981 Base-Backbone interact. energy: 1.022 local terms energy: -159.921506 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -560.238849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.238849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.440021 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.003 local terms energy: -152.932103 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -559.930359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.426205 (E_RNA) where: Base-Base interactions energy: -406.768 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.587 local terms energy: -153.071459 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -532.498291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.498291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.482853 (E_RNA) where: Base-Base interactions energy: -397.283 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.003 local terms energy: -136.197632 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -47.697 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: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -543.633657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.633657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.460771 (E_RNA) where: Base-Base interactions energy: -387.588 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.000 local terms energy: -156.872702 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -497.470907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.470907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.975860 (E_RNA) where: Base-Base interactions energy: -363.780 where: short stacking energy: -132.797 Base-Backbone interact. energy: 0.410 local terms energy: -135.606582 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -40.364 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: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -415.004311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.004311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.551522 (E_RNA) where: Base-Base interactions energy: -303.825 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.156 local terms energy: -120.570716 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -591.625536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.724685 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.395 local terms energy: -168.621132 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -578.154445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.154445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.616477 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.001 local terms energy: -165.010810 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.954 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: 75 Temperature: 1.000000 Total energy: -578.835978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.835978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243173 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.001 local terms energy: -164.944800 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -553.591673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.591673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.788906 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.522 local terms energy: -154.044197 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.130 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -558.164059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.164059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475854 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.001 local terms energy: -153.889783 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.213 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: 75 Temperature: 1.150000 Total energy: -561.255986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.255986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.006628 (E_RNA) where: Base-Base interactions energy: -396.322 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.001 local terms energy: -165.683429 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -51.390 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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -535.267945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.267945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.528257 (E_RNA) where: Base-Base interactions energy: -395.903 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.001 local terms energy: -139.624375 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -531.829805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.829805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.473701 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.000 local terms energy: -142.583863 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -488.472568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.472568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.409085 (E_RNA) where: Base-Base interactions energy: -355.409 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.367 local terms energy: -134.632756 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -419.201598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.201598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.078775 (E_RNA) where: Base-Base interactions energy: -310.742 where: short stacking energy: -118.149 Base-Backbone interact. energy: -0.236 local terms energy: -113.100813 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -581.762684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177140 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.157 local terms energy: -157.490598 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -581.929881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.929881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.390612 (E_RNA) where: Base-Base interactions energy: -415.946 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.000 local terms energy: -166.517504 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -584.038437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.038437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.324926 (E_RNA) where: Base-Base interactions energy: -422.497 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.001 local terms energy: -161.826604 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -47.769 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -569.626353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.626353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979917 (E_RNA) where: Base-Base interactions energy: -411.149 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.001 local terms energy: -158.830463 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -559.703167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.703167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.835564 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.011 local terms energy: -161.614167 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -549.741474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.741474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.461873 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.266 local terms energy: -148.060099 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -541.977830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.977830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.400515 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.219 local terms energy: -147.679419 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -526.064617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.064617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.748099 (E_RNA) where: Base-Base interactions energy: -389.941 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.174 local terms energy: -136.633286 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.101 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: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -486.086424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.086424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.572860 (E_RNA) where: Base-Base interactions energy: -353.733 where: short stacking energy: -127.677 Base-Backbone interact. energy: 1.193 local terms energy: -134.032254 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -42.563 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: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -439.496616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.496616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.194328 (E_RNA) where: Base-Base interactions energy: -327.361 where: short stacking energy: -115.447 Base-Backbone interact. energy: 0.865 local terms energy: -115.698894 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -582.582238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.582238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086195 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.002 local terms energy: -165.543943 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -584.372892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.372892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.604112 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.001 local terms energy: -168.459299 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -591.416308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.416308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.875915 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.048 local terms energy: -171.301879 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -48.574 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -568.588448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.588448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780100 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.618 local terms energy: -158.573788 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -561.050232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.050232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260163 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.010 local terms energy: -156.269027 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -48.833 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: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -543.704521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.704521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.182960 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.001 local terms energy: -139.706222 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -538.025111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.025111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.423195 (E_RNA) where: Base-Base interactions energy: -392.195 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.001 local terms energy: -146.227682 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.551 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: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -500.872753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.872753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.538579 (E_RNA) where: Base-Base interactions energy: -367.909 where: short stacking energy: -135.332 Base-Backbone interact. energy: 1.033 local terms energy: -134.662066 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -527.645572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.645572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.130472 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.003 local terms energy: -135.963246 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -439.167161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.167161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.460197 (E_RNA) where: Base-Base interactions energy: -336.750 where: short stacking energy: -122.742 Base-Backbone interact. energy: 0.989 local terms energy: -107.699938 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -582.012714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.443640 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.041 local terms energy: -165.187613 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.568 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -575.940638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.940638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074359 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.123 local terms energy: -155.951707 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -565.929535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.929535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.275921 (E_RNA) where: Base-Base interactions energy: -408.055 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.009 local terms energy: -158.211082 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.393 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -564.797459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.797459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473599 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.002 local terms energy: -161.230355 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -554.038771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853898 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.000 local terms energy: -160.797545 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.053 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: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -555.724627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.724627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.802027 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.111 local terms energy: -158.478023 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -49.854 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: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -531.503322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.503322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.102622 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -144.397 Base-Backbone interact. energy: -0.574 local terms energy: -150.132542 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -516.859231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.859231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692107 (E_RNA) where: Base-Base interactions energy: -375.320 where: short stacking energy: -142.433 Base-Backbone interact. energy: -0.727 local terms energy: -141.645025 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -525.962810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.962810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775533 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.003 local terms energy: -142.509569 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -48.914 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: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -458.781343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.781343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.176483 (E_RNA) where: Base-Base interactions energy: -344.928 where: short stacking energy: -128.812 Base-Backbone interact. energy: -0.240 local terms energy: -115.008048 where: bonds (distance) C4'-P energy: -9.584 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -582.263032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.454333 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.005 local terms energy: -157.611559 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -569.198333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.198333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569605 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.002 local terms energy: -159.076534 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -563.301917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723983 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.000 local terms energy: -151.686433 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.012 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: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -567.442011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.442011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.840663 (E_RNA) where: Base-Base interactions energy: -412.653 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.004 local terms energy: -155.183009 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -544.542292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560891 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.015 local terms energy: -140.599477 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.253 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: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -553.985719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.985719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.423238 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.001 local terms energy: -154.349358 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -50.900 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -543.854057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.854057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121664 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.006 local terms energy: -142.234964 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -49.008 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: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -543.075770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.075770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.638931 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.003 local terms energy: -148.160083 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -475.826146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.826146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.600403 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -131.302 Base-Backbone interact. energy: 1.743 local terms energy: -120.110502 where: bonds (distance) C4'-P energy: -9.728 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -435.386620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.514239 (E_RNA) where: Base-Base interactions energy: -325.469 where: short stacking energy: -119.771 Base-Backbone interact. energy: -0.003 local terms energy: -112.042027 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -582.046954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.046954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.459334 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -162.835290 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.703 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -583.762238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922160 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.001 local terms energy: -156.564614 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -567.472473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.784201 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.001 local terms energy: -154.254164 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -555.400347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.734127 (E_RNA) where: Base-Base interactions energy: -406.266 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.632 local terms energy: -148.836286 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -560.860211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.860211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237829 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.006 local terms energy: -148.496296 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -558.848323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.848323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.309488 (E_RNA) where: Base-Base interactions energy: -405.489 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.001 local terms energy: -153.819424 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -48.938 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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -552.358874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.358874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.103288 (E_RNA) where: Base-Base interactions energy: -396.950 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.413 local terms energy: -155.785190 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -541.881547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.881547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.314249 (E_RNA) where: Base-Base interactions energy: -395.897 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.123 local terms energy: -146.294376 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -469.266603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.266603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.361410 (E_RNA) where: Base-Base interactions energy: -329.520 where: short stacking energy: -118.836 Base-Backbone interact. energy: -0.295 local terms energy: -141.545789 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -456.858019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.858019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.773422 (E_RNA) where: Base-Base interactions energy: -328.947 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.280 local terms energy: -129.546286 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -586.223915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407768 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.000 local terms energy: -167.283345 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -583.876954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.876954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.010478 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.001 local terms energy: -164.290205 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -573.793939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.793939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.226711 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.001 local terms energy: -163.230079 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -50.603 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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -565.916878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.916878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.809911 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.001 local terms energy: -147.054081 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.030 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: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -561.748971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.748971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.023134 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -152.662 Base-Backbone interact. energy: -0.006 local terms energy: -157.537695 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -554.084808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.577406 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.001 local terms energy: -152.057678 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -548.794034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.794034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.194991 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.004 local terms energy: -149.973108 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -539.941343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.941343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.466718 (E_RNA) where: Base-Base interactions energy: -401.196 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.160 local terms energy: -139.110840 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -47.271 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -468.408541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.408541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.578032 (E_RNA) where: Base-Base interactions energy: -350.560 where: short stacking energy: -129.095 Base-Backbone interact. energy: 0.598 local terms energy: -119.616056 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -484.797879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.797879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.381614 (E_RNA) where: Base-Base interactions energy: -347.573 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.378 local terms energy: -139.430368 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -36.528 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: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -587.929718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529805 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.075 local terms energy: -170.075532 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -51.904 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: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -574.539558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.539558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.717240 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.001 local terms energy: -161.844874 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -576.881028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146785 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.004 local terms energy: -164.070182 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -565.233481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467272 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.001 local terms energy: -159.877366 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -554.716999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.716999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.975018 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.003 local terms energy: -149.658321 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -556.361883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.361883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946784 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.001 local terms energy: -152.070481 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.446 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -548.857637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.857637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.339344 (E_RNA) where: Base-Base interactions energy: -401.461 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.001 local terms energy: -147.876522 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -48.507 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -538.003068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.003068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.739896 (E_RNA) where: Base-Base interactions energy: -398.073 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.002 local terms energy: -140.664791 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -483.044306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.044306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.071927 (E_RNA) where: Base-Base interactions energy: -362.841 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.602 local terms energy: -120.628805 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -443.840578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.840578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.335938 (E_RNA) where: Base-Base interactions energy: -330.320 where: short stacking energy: -112.347 Base-Backbone interact. energy: 1.481 local terms energy: -116.496670 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -580.367450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.287671 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.001 local terms energy: -165.897341 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -578.071667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.071667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734291 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.002 local terms energy: -156.626477 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.977 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -579.840923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.840923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.150941 (E_RNA) where: Base-Base interactions energy: -418.495 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.001 local terms energy: -161.655685 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.026 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -573.582636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.582636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.230103 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.003 local terms energy: -151.727840 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -558.090527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.090527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.308273 (E_RNA) where: Base-Base interactions energy: -404.750 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.010 local terms energy: -153.548658 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -51.031 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: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -556.111419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.111419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.850038 (E_RNA) where: Base-Base interactions energy: -407.309 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.001 local terms energy: -149.540284 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -534.463890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.463890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.024581 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.694 local terms energy: -144.039477 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -42.349 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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -538.178688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.178688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.518729 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.003 local terms energy: -149.294928 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -494.719442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.719442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.512616 (E_RNA) where: Base-Base interactions energy: -375.403 where: short stacking energy: -143.497 Base-Backbone interact. energy: 3.787 local terms energy: -123.896835 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -9.789 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -41.566 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: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -438.791038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.791038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.641060 (E_RNA) where: Base-Base interactions energy: -326.342 where: short stacking energy: -114.105 Base-Backbone interact. energy: 5.399 local terms energy: -120.698382 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -584.211656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.529238 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.000 local terms energy: -162.202152 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -51.786 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: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -580.900452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.331635 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.001 local terms energy: -169.468046 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -50.047 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: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -558.438942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.587263 (E_RNA) where: Base-Base interactions energy: -415.899 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.002 local terms energy: -142.686650 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -572.409944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.409944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881310 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.047 local terms energy: -159.664068 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -46.840 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -557.324021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.324021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.186671 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.001 local terms energy: -155.615248 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.343 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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -543.746047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.746047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.255485 (E_RNA) where: Base-Base interactions energy: -403.613 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.012 local terms energy: -140.630811 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -533.184048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.184048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.757190 (E_RNA) where: Base-Base interactions energy: -392.598 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.001 local terms energy: -141.157730 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -521.489994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.489994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.452060 (E_RNA) where: Base-Base interactions energy: -378.891 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.291 local terms energy: -143.269417 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.480 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: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -496.443844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.443844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.631507 (E_RNA) where: Base-Base interactions energy: -369.802 where: short stacking energy: -140.435 Base-Backbone interact. energy: 1.129 local terms energy: -128.958804 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -40.126 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: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -430.205621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.205621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.339419 (E_RNA) where: Base-Base interactions energy: -321.409 where: short stacking energy: -117.505 Base-Backbone interact. energy: -0.660 local terms energy: -111.269870 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 3.134 (S_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: 85 Temperature: 0.900000 Total energy: -583.698003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.698003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.313026 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.001 local terms energy: -159.264619 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -579.237483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.237483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.333964 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.157 local terms energy: -163.283931 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -563.449818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867184 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.003 local terms energy: -156.970580 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -562.894256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.894256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.461450 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.003 local terms energy: -151.797855 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -46.993 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: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -563.346586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.346586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.789617 (E_RNA) where: Base-Base interactions energy: -410.301 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.001 local terms energy: -153.487361 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -555.928599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.504289 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.212 local terms energy: -155.546962 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.148 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: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -529.698615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.698615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.211100 (E_RNA) where: Base-Base interactions energy: -392.752 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.006 local terms energy: -137.452692 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -532.745658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.149039 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.001 local terms energy: -139.030447 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -488.768137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.768137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.503747 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -137.641 Base-Backbone interact. energy: 3.238 local terms energy: -130.328725 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 1.736 (S_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: 85 Temperature: 1.350000 Total energy: -395.182522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.182522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.243678 (E_RNA) where: Base-Base interactions energy: -292.085 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.685 local terms energy: -107.472915 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -583.444823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.444823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756506 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.001 local terms energy: -167.458898 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.172 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -582.222698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.329015 (E_RNA) where: Base-Base interactions energy: -412.713 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.373 local terms energy: -169.405671 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -574.873172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015000 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.005 local terms energy: -157.499593 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -561.541670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.541670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.953592 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.001 local terms energy: -144.463964 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -570.569415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.569415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008866 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.001 local terms energy: -165.258389 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -551.930331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.930331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.081431 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -156.114 Base-Backbone interact. energy: 1.870 local terms energy: -155.055328 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -542.325831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.325831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.146614 (E_RNA) where: Base-Base interactions energy: -395.162 where: short stacking energy: -151.358 Base-Backbone interact. energy: -0.125 local terms energy: -148.194242 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -525.155170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.155170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.641302 (E_RNA) where: Base-Base interactions energy: -390.614 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.007 local terms energy: -135.019842 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -487.689997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.689997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.543272 (E_RNA) where: Base-Base interactions energy: -362.774 where: short stacking energy: -127.523 Base-Backbone interact. energy: 0.874 local terms energy: -126.642705 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -407.965030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.965030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.322531 (E_RNA) where: Base-Base interactions energy: -306.166 where: short stacking energy: -110.410 Base-Backbone interact. energy: -0.672 local terms energy: -108.484295 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -578.733671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.733671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865354 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.003 local terms energy: -166.287215 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.943 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -579.332312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.597505 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.165 local terms energy: -162.415496 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -582.790198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.790198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.141434 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.156 local terms energy: -167.206176 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -569.390520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577669 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.296 local terms energy: -155.390415 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.764 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -559.021406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.021406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570574 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.003 local terms energy: -156.325778 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -542.409733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.409733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.634215 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.000 local terms energy: -143.776674 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -553.668281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.668281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.086307 (E_RNA) where: Base-Base interactions energy: -403.856 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.588 local terms energy: -149.642452 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -489.172020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.172020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.769992 (E_RNA) where: Base-Base interactions energy: -363.036 where: short stacking energy: -139.522 Base-Backbone interact. energy: 0.098 local terms energy: -128.832181 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -38.859 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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -531.318423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.318423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.973204 (E_RNA) where: Base-Base interactions energy: -398.283 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.002 local terms energy: -133.688373 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -389.848430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.848430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.989054 (E_RNA) where: Base-Base interactions energy: -289.193 where: short stacking energy: -99.987 Base-Backbone interact. energy: -0.185 local terms energy: -108.610640 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 8.141 (S_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: 88 Temperature: 0.900000 Total energy: -588.456303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.556381 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.001 local terms energy: -169.985580 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -577.190635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463120 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.000 local terms energy: -158.428789 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -49.989 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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -571.319566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.206760 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.000 local terms energy: -162.314830 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -564.667407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.667407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.703112 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.010 local terms energy: -159.177654 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -558.750010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.750010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.082223 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.002 local terms energy: -154.261337 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -538.433496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.433496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.673070 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.001 local terms energy: -138.419724 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -540.107038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.107038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.761770 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.004 local terms energy: -138.260593 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -493.692289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.692289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.574336 (E_RNA) where: Base-Base interactions energy: -365.635 where: short stacking energy: -133.189 Base-Backbone interact. energy: -0.518 local terms energy: -128.421575 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -526.939931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.939931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.597059 (E_RNA) where: Base-Base interactions energy: -388.626 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.108 local terms energy: -138.863021 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -397.930156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.930156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.577700 (E_RNA) where: Base-Base interactions energy: -293.595 where: short stacking energy: -115.805 Base-Backbone interact. energy: -0.374 local terms energy: -112.608840 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -577.662163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840051 (E_RNA) where: Base-Base interactions energy: -424.700 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.044 local terms energy: -153.096255 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -582.948018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617682 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.002 local terms energy: -170.240405 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -562.172563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.172563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483488 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.041 local terms energy: -148.671015 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -566.454960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.454960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911791 (E_RNA) where: Base-Base interactions energy: -412.217 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.001 local terms energy: -154.694460 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.888 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -556.291081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.291081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.920769 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.577 local terms energy: -155.743008 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -545.245252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.245252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.523602 (E_RNA) where: Base-Base interactions energy: -398.851 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.000 local terms energy: -146.671688 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -529.010044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.010044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.812839 (E_RNA) where: Base-Base interactions energy: -388.905 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.023 local terms energy: -142.000861 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -532.748454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.748454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.246091 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.615 local terms energy: -144.602950 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -505.082209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.082209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.380002 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -143.614 Base-Backbone interact. energy: 0.493 local terms energy: -127.021773 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -40.562 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -392.680630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.680630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.053944 (E_RNA) where: Base-Base interactions energy: -298.713 where: short stacking energy: -107.597 Base-Backbone interact. energy: 1.095 local terms energy: -101.436324 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -587.821606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.142949 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.000 local terms energy: -162.274127 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -52.410 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: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -581.551715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646523 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.010 local terms energy: -163.435067 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -568.741630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.741630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.191824 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.011 local terms energy: -157.924392 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -556.481983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.119021 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.122 local terms energy: -151.628602 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -48.926 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: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -559.529962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.064095 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.008 local terms energy: -155.476939 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -557.461103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.461103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.922357 (E_RNA) where: Base-Base interactions energy: -404.580 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.045 local terms energy: -153.297674 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -520.989786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.989786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.427745 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.003 local terms energy: -129.928857 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -525.357279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.357279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.034872 (E_RNA) where: Base-Base interactions energy: -390.569 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.004 local terms energy: -135.462033 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -48.288 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -483.706794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.706794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.478706 (E_RNA) where: Base-Base interactions energy: -360.795 where: short stacking energy: -133.427 Base-Backbone interact. energy: 3.448 local terms energy: -127.131199 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -39.476 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: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -403.139641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.139641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.459833 (E_RNA) where: Base-Base interactions energy: -295.830 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.966 local terms energy: -113.663980 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -587.557767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.557767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.907478 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.001 local terms energy: -176.913411 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -54.052 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -575.239225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273519 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.004 local terms energy: -158.586777 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -562.951627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.951627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152603 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.001 local terms energy: -148.244277 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -567.378319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.378319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.635562 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.001 local terms energy: -150.565244 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -553.760800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.057971 (E_RNA) where: Base-Base interactions energy: -393.307 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.493 local terms energy: -160.257919 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -547.093078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.093078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.467480 (E_RNA) where: Base-Base interactions energy: -399.397 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.042 local terms energy: -148.028724 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.906 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: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -532.717785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.717785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.400074 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.406 local terms energy: -146.065697 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -498.349207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.349207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.219029 (E_RNA) where: Base-Base interactions energy: -365.100 where: short stacking energy: -135.828 Base-Backbone interact. energy: 0.059 local terms energy: -134.178880 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -38.049 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: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -520.720656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.720656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.726351 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.009 local terms energy: -148.159577 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -379.210753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.210753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.027126 (E_RNA) where: Base-Base interactions energy: -277.785 where: short stacking energy: -104.306 Base-Backbone interact. energy: -0.435 local terms energy: -110.806229 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -574.000898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.000898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.112029 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.001 local terms energy: -152.043962 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -572.230900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.854738 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.002 local terms energy: -153.158630 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -573.850043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.850043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038057 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -162.791 Base-Backbone interact. energy: 0.031 local terms energy: -161.735443 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -568.112568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.112568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462710 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.001 local terms energy: -154.675098 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -555.256687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.256687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.640588 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.042 local terms energy: -150.769086 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -536.394763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.943175 (E_RNA) where: Base-Base interactions energy: -388.698 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.015 local terms energy: -148.230124 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -44.510 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -526.716953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.716953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.392054 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.241 local terms energy: -136.734690 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -48.173 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -495.671347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.671347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.245207 (E_RNA) where: Base-Base interactions energy: -363.936 where: short stacking energy: -135.559 Base-Backbone interact. energy: 3.446 local terms energy: -135.755248 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -39.014 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: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -522.217807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.217807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.193915 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.148 local terms energy: -140.032121 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -398.177046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.177046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.339065 (E_RNA) where: Base-Base interactions energy: -300.968 where: short stacking energy: -112.028 Base-Backbone interact. energy: -0.806 local terms energy: -100.028333 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -588.589550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.589550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.929326 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.002 local terms energy: -162.842128 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -51.145 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -570.642256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.642256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.144490 (E_RNA) where: Base-Base interactions energy: -414.545 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.239 local terms energy: -156.360375 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -575.333253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.333253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.361624 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.001 local terms energy: -151.667788 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -562.638607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.638607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.964560 (E_RNA) where: Base-Base interactions energy: -407.871 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.003 local terms energy: -155.090782 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -555.340815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.340815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292135 (E_RNA) where: Base-Base interactions energy: -404.450 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.001 local terms energy: -151.840549 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -51.418 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -550.846792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.846792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.356081 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.239 local terms energy: -155.225353 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -524.369580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.369580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.299567 (E_RNA) where: Base-Base interactions energy: -375.405 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.009 local terms energy: -150.535963 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -527.326098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.326098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.795612 (E_RNA) where: Base-Base interactions energy: -384.517 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.012 local terms energy: -143.265982 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -484.597004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.597004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.652353 (E_RNA) where: Base-Base interactions energy: -368.889 where: short stacking energy: -140.557 Base-Backbone interact. energy: 3.469 local terms energy: -120.232636 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -37.071 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: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -386.798275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.798275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.163617 (E_RNA) where: Base-Base interactions energy: -290.783 where: short stacking energy: -107.704 Base-Backbone interact. energy: 4.014 local terms energy: -104.394724 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -582.657863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.826691 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.003 local terms energy: -158.301728 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.185 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -573.934453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.934453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073500 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.001 local terms energy: -170.090753 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -562.630854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.630854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155869 (E_RNA) where: Base-Base interactions energy: -405.038 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.025 local terms energy: -158.092133 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.559 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -571.013226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710615 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.000 local terms energy: -155.343224 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -569.572660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.572660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.922394 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.633 local terms energy: -162.057652 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -557.368172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.368172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.859238 (E_RNA) where: Base-Base interactions energy: -396.639 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.009 local terms energy: -161.211216 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -534.568329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.568329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.809966 (E_RNA) where: Base-Base interactions energy: -391.721 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.060 local terms energy: -144.028424 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.666 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: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -538.994563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.994563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.597580 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.007 local terms energy: -148.561476 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.499 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: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -484.808632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.808632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.249508 (E_RNA) where: Base-Base interactions energy: -360.128 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.103 local terms energy: -129.018558 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 4.441 (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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -379.524533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.524533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.046424 (E_RNA) where: Base-Base interactions energy: -276.821 where: short stacking energy: -101.603 Base-Backbone interact. energy: 1.049 local terms energy: -112.275159 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -27.488 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: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -585.395342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.395342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530918 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.001 local terms energy: -157.154081 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -582.875722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.875722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128702 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.001 local terms energy: -163.719167 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -571.060047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270752 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.004 local terms energy: -151.747196 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -567.267672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.267672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.245406 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.080 local terms energy: -159.567762 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.920 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -560.827399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.827399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492179 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.000 local terms energy: -157.499820 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -544.844640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.844640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.161950 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.008 local terms energy: -141.090105 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -46.506 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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -541.670308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.670308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.404476 (E_RNA) where: Base-Base interactions energy: -397.227 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.164 local terms energy: -147.567617 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -541.950153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.950153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.361420 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.009 local terms energy: -148.114077 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -485.021589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.021589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.040846 (E_RNA) where: Base-Base interactions energy: -350.249 where: short stacking energy: -130.058 Base-Backbone interact. energy: 1.770 local terms energy: -137.561992 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -41.201 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: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -377.527809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.527809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.012013 (E_RNA) where: Base-Base interactions energy: -284.278 where: short stacking energy: -102.459 Base-Backbone interact. energy: 4.914 local terms energy: -111.647590 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 13.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -578.509998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900863 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.001 local terms energy: -166.565136 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -578.007635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.279694 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.002 local terms energy: -154.689237 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.127 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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -563.858628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.858628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.030422 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.042 local terms energy: -153.990169 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -569.929799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.929799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.042853 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.125 local terms energy: -157.684018 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -559.458974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.458974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.682130 (E_RNA) where: Base-Base interactions energy: -407.762 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.123 local terms energy: -151.797059 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -538.629709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.629709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438797 (E_RNA) where: Base-Base interactions energy: -385.844 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.030 local terms energy: -153.564506 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -560.442813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.442813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915179 (E_RNA) where: Base-Base interactions energy: -397.043 where: short stacking energy: -154.760 Base-Backbone interact. energy: 0.866 local terms energy: -164.737860 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.964 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: 96 Temperature: 1.250000 Total energy: -537.937788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.937788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.520641 (E_RNA) where: Base-Base interactions energy: -396.517 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.002 local terms energy: -144.684641 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -494.466971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.466971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.925266 (E_RNA) where: Base-Base interactions energy: -357.966 where: short stacking energy: -133.224 Base-Backbone interact. energy: 0.450 local terms energy: -137.409908 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -370.026123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.026123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.594484 (E_RNA) where: Base-Base interactions energy: -284.445 where: short stacking energy: -93.970 Base-Backbone interact. energy: -0.154 local terms energy: -98.995271 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 13.568 (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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -584.592621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.592621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.196053 (E_RNA) where: Base-Base interactions energy: -420.682 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.002 local terms energy: -164.512059 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -52.202 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: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -574.262242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.498267 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.001 local terms energy: -158.133244 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -573.975744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.134984 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.001 local terms energy: -156.152919 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.981 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -570.730429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.730429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136435 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.070 local terms energy: -157.603602 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.899 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -573.823876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.043888 (E_RNA) where: Base-Base interactions energy: -416.950 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.005 local terms energy: -157.088566 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -567.712238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.075109 (E_RNA) where: Base-Base interactions energy: -405.652 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.000 local terms energy: -162.423097 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.749 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -542.011234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.011234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.166033 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.002 local terms energy: -152.141391 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -48.501 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -534.375177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.375177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.406783 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -151.009 Base-Backbone interact. energy: 0.544 local terms energy: -142.372519 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -495.895270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.064124 (E_RNA) where: Base-Base interactions energy: -368.466 where: short stacking energy: -136.759 Base-Backbone interact. energy: 1.070 local terms energy: -130.154567 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -382.353238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.353238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.368375 (E_RNA) where: Base-Base interactions energy: -293.934 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.296 local terms energy: -96.138280 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -578.054121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.446853 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.041 local terms energy: -158.951202 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.940 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: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -581.273249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.273249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119770 (E_RNA) where: Base-Base interactions energy: -420.547 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.004 local terms energy: -161.568843 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -573.444118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.444118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.826176 (E_RNA) where: Base-Base interactions energy: -411.056 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.004 local terms energy: -162.765523 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -567.615069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.714853 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.126 local terms energy: -157.038265 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -557.632794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.632794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.904071 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.000 local terms energy: -156.216578 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -556.226159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643135 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.002 local terms energy: -146.221979 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -50.316 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -560.306177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.306177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.983901 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.001 local terms energy: -146.168157 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -542.368293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.368293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.770816 (E_RNA) where: Base-Base interactions energy: -393.140 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.002 local terms energy: -149.628828 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -496.878604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.878604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.747727 (E_RNA) where: Base-Base interactions energy: -368.001 where: short stacking energy: -134.780 Base-Backbone interact. energy: -0.555 local terms energy: -129.956041 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -388.480744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.480744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.848551 (E_RNA) where: Base-Base interactions energy: -286.106 where: short stacking energy: -99.966 Base-Backbone interact. energy: 1.734 local terms energy: -109.476706 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -25.964 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: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -574.609403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.609403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.998428 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.000 local terms energy: -162.959431 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.622 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -581.883732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.883732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553474 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.124 local terms energy: -163.532827 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -567.647580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.380689 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.003 local terms energy: -156.233634 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -563.058441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.058441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.591156 (E_RNA) where: Base-Base interactions energy: -409.581 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.002 local terms energy: -154.008529 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -50.059 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -568.771953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039992 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.330 local terms energy: -163.640815 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.610 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: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -550.421056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.421056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.194041 (E_RNA) where: Base-Base interactions energy: -401.666 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.001 local terms energy: -151.774056 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -537.925948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.925948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.401163 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.001 local terms energy: -137.147661 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -540.084680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.657242 (E_RNA) where: Base-Base interactions energy: -401.373 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.003 local terms energy: -139.281443 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -49.233 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -493.522694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.522694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.335577 (E_RNA) where: Base-Base interactions energy: -363.891 where: short stacking energy: -132.843 Base-Backbone interact. energy: 2.563 local terms energy: -137.778564 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -356.306918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.306918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.734607 (E_RNA) where: Base-Base interactions energy: -261.778 where: short stacking energy: -103.712 Base-Backbone interact. energy: -0.492 local terms energy: -105.465145 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 11.428 (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: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -584.779989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270119 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.000 local terms energy: -154.297221 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.599 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -575.556527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.556527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946560 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.001 local terms energy: -159.187571 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -51.333 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: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -575.022111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.022111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.358427 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.013 local terms energy: -164.217561 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -568.321748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.321748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577866 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.001 local terms energy: -153.597638 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -51.478 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: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -554.411661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.411661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667027 (E_RNA) where: Base-Base interactions energy: -407.546 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.011 local terms energy: -149.922549 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -554.140665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663123 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.158 local terms energy: -149.820905 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -549.350141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.350141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.776581 (E_RNA) where: Base-Base interactions energy: -406.747 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.001 local terms energy: -143.044741 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -533.267975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.267975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.569036 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.160 local terms energy: -137.427193 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -482.486102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.486102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.753484 (E_RNA) where: Base-Base interactions energy: -359.169 where: short stacking energy: -133.981 Base-Backbone interact. energy: 0.853 local terms energy: -125.311317 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -371.349020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.349020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.436307 (E_RNA) where: Base-Base interactions energy: -272.897 where: short stacking energy: -105.193 Base-Backbone interact. energy: -0.509 local terms energy: -110.030153 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 12.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -585.850422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.850422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197669 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.002 local terms energy: -170.293487 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -52.826 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: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -572.416685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.416685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601303 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.022 local terms energy: -157.449929 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -571.725527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.725527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080885 (E_RNA) where: Base-Base interactions energy: -418.900 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.002 local terms energy: -153.179249 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -49.655 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -551.401177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.401177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.592188 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.013 local terms energy: -153.683066 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -556.009822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.009822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644614 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.003 local terms energy: -153.069011 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.636 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: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -559.876831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.501560 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.657 local terms energy: -150.853996 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -540.083137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.083137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501294 (E_RNA) where: Base-Base interactions energy: -390.962 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.006 local terms energy: -149.533360 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -531.684014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.684014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.664615 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -140.320 Base-Backbone interact. energy: -0.002 local terms energy: -137.588496 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -46.288 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -482.711606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.711606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.534485 (E_RNA) where: Base-Base interactions energy: -360.863 where: short stacking energy: -134.925 Base-Backbone interact. energy: 2.751 local terms energy: -125.422229 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -355.145605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.145605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.344268 (E_RNA) where: Base-Base interactions energy: -270.714 where: short stacking energy: -95.234 Base-Backbone interact. energy: 0.111 local terms energy: -91.741251 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -584.499677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.499677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.876333 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.001 local terms energy: -167.417130 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -50.177 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -583.494331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.494331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.250963 (E_RNA) where: Base-Base interactions energy: -424.545 where: short stacking energy: -160.482 Base-Backbone interact. energy: -0.000 local terms energy: -159.705141 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -575.286005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.318912 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.001 local terms energy: -155.621482 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -558.607685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.607685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.973387 (E_RNA) where: Base-Base interactions energy: -403.151 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.077 local terms energy: -156.792526 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -559.057614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.057614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.523576 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.166 local terms energy: -154.134225 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.445 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -547.810504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.810504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298880 (E_RNA) where: Base-Base interactions energy: -391.394 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.004 local terms energy: -156.900615 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -533.045748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.045748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.509368 (E_RNA) where: Base-Base interactions energy: -394.208 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.001 local terms energy: -139.300134 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -538.372248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.372248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.344341 (E_RNA) where: Base-Base interactions energy: -396.285 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.019 local terms energy: -143.040068 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.792 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -492.551096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.551096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.709610 (E_RNA) where: Base-Base interactions energy: -361.665 where: short stacking energy: -135.342 Base-Backbone interact. energy: 0.613 local terms energy: -137.334430 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -372.145050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.145050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.901911 (E_RNA) where: Base-Base interactions energy: -281.088 where: short stacking energy: -93.792 Base-Backbone interact. energy: 0.398 local terms energy: -100.212454 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -582.670181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084959 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.002 local terms energy: -158.752708 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -49.910 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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -571.623694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.623694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993478 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.001 local terms energy: -161.128654 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -50.250 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: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -576.349647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.428721 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.068 local terms energy: -158.997966 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.547 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -555.491799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.491799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.709304 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.054 local terms energy: -153.478294 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -52.414 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -557.295328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.295328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507663 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.001 local terms energy: -146.511983 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -564.675083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.675083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.027467 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.003 local terms energy: -155.999091 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -52.031 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: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -534.898208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.547889 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.003 local terms energy: -147.572460 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -539.792382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.792382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.249134 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.002 local terms energy: -138.732580 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.457 (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: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -477.201450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.201450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.331249 (E_RNA) where: Base-Base interactions energy: -353.114 where: short stacking energy: -128.804 Base-Backbone interact. energy: -0.278 local terms energy: -125.174999 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -345.221016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.221016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.866234 (E_RNA) where: Base-Base interactions energy: -258.852 where: short stacking energy: -93.110 Base-Backbone interact. energy: 2.845 local terms energy: -95.859668 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 6.645 (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: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -585.914105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.914105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.601886 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.001 local terms energy: -172.380064 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -577.879530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.282187 (E_RNA) where: Base-Base interactions energy: -414.766 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.001 local terms energy: -163.515333 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -565.795733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.795733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.362843 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.122 local terms energy: -149.390561 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.005 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: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -553.627431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.627431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.942332 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.001 local terms energy: -145.831460 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.227 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: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -557.811449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.811449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.424494 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.280 local terms energy: -144.119372 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -558.817728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.817728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.645851 (E_RNA) where: Base-Base interactions energy: -409.601 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.009 local terms energy: -151.136277 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -533.995828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.848301 (E_RNA) where: Base-Base interactions energy: -385.069 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.077 local terms energy: -149.703074 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -48.811 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: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -534.621152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.121046 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.003 local terms energy: -149.772256 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -472.899375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.899375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.643450 (E_RNA) where: Base-Base interactions energy: -345.818 where: short stacking energy: -132.074 Base-Backbone interact. energy: 0.252 local terms energy: -129.306484 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -373.675570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.675570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.405730 (E_RNA) where: Base-Base interactions energy: -274.459 where: short stacking energy: -101.001 Base-Backbone interact. energy: 1.254 local terms energy: -110.200007 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 9.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -584.605284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.605284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.766970 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.002 local terms energy: -162.516179 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -583.343207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.343207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.598501 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.000 local terms energy: -158.724930 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -573.405952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.405952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.307622 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.002 local terms energy: -157.640618 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -568.289115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533485 (E_RNA) where: Base-Base interactions energy: -412.261 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.574 local terms energy: -155.698318 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -552.907980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.907980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.359964 (E_RNA) where: Base-Base interactions energy: -398.488 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.014 local terms energy: -154.858414 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.103 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -558.036109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.036109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.281488 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.078 local terms energy: -152.466383 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -533.190058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.190058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.625661 (E_RNA) where: Base-Base interactions energy: -382.853 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.632 local terms energy: -150.140992 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -504.805615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.805615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.861300 (E_RNA) where: Base-Base interactions energy: -357.810 where: short stacking energy: -141.571 Base-Backbone interact. energy: -1.199 local terms energy: -148.730868 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -523.555108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.555108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.354753 (E_RNA) where: Base-Base interactions energy: -385.332 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.046 local terms energy: -138.976451 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -45.003 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -323.947605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.947605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.011394 (E_RNA) where: Base-Base interactions energy: -238.426 where: short stacking energy: -81.964 Base-Backbone interact. energy: 2.423 local terms energy: -101.008299 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 13.064 (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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -587.492236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541958 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.000 local terms energy: -163.760806 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -580.287948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.599646 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.003 local terms energy: -163.714349 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -568.696628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145423 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.240 local terms energy: -152.664080 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -49.177 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: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -570.197016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.197016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498556 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.001 local terms energy: -164.236387 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.302 (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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -563.334056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.334056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.685720 (E_RNA) where: Base-Base interactions energy: -405.913 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.292 local terms energy: -157.481083 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -544.786834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.786834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.117117 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.126 local terms energy: -147.211170 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -512.067209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.067209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.606942 (E_RNA) where: Base-Base interactions energy: -380.428 where: short stacking energy: -136.668 Base-Backbone interact. energy: -0.673 local terms energy: -131.506703 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -540.698812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.698812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.261087 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -149.915 Base-Backbone interact. energy: 0.297 local terms energy: -151.668432 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.527 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -520.907399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.907399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.884734 (E_RNA) where: Base-Base interactions energy: -386.620 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.005 local terms energy: -135.259667 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -47.300 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -385.622029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.622029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.417979 (E_RNA) where: Base-Base interactions energy: -286.026 where: short stacking energy: -99.231 Base-Backbone interact. energy: 0.782 local terms energy: -111.173804 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 10.796 (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: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -588.098336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.098336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.494188 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.009 local terms energy: -165.593078 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -52.543 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: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -586.050073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.050073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454629 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.001 local terms energy: -165.721800 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -568.652787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.652787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.782539 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.003 local terms energy: -154.525916 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -48.015 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -571.635468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.635468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.897523 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.031 local terms energy: -164.538544 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -566.274313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.274313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423081 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.005 local terms energy: -151.466204 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -550.330087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809265 (E_RNA) where: Base-Base interactions energy: -396.032 where: short stacking energy: -150.174 Base-Backbone interact. energy: -0.026 local terms energy: -154.751562 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -508.650234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.650234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.255284 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -137.567 Base-Backbone interact. energy: 3.483 local terms energy: -132.934080 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -532.378983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.811824 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.011 local terms energy: -148.564388 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -47.013 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -515.301702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.301702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.963284 (E_RNA) where: Base-Base interactions energy: -385.674 where: short stacking energy: -149.337 Base-Backbone interact. energy: 5.500 local terms energy: -135.789105 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -394.710274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.710274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.258048 (E_RNA) where: Base-Base interactions energy: -287.924 where: short stacking energy: -91.318 Base-Backbone interact. energy: 0.223 local terms energy: -112.386416 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -581.158181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.253715 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.004 local terms energy: -162.237720 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -576.576309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.896952 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.001 local terms energy: -150.500763 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -50.494 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: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -568.216951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418939 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.048 local terms energy: -162.676136 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -562.981914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.981914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245678 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.004 local terms energy: -150.427717 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -561.000444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.642337 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.003 local terms energy: -149.935215 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -543.307430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.307430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.418684 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.021 local terms energy: -141.226345 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -531.845228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.845228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.350424 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.069 local terms energy: -141.356249 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -45.300 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: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -510.866168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.866168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.577857 (E_RNA) where: Base-Base interactions energy: -371.041 where: short stacking energy: -134.908 Base-Backbone interact. energy: 0.581 local terms energy: -144.333489 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -530.021363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.021363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.553592 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.050 local terms energy: -142.963206 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -451.687383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.687383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.848740 (E_RNA) where: Base-Base interactions energy: -326.750 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.417 local terms energy: -129.682566 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 5.161 (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: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -586.541905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133208 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.298 local terms energy: -168.811458 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -51.862 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: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -570.512655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.512655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.741529 (E_RNA) where: Base-Base interactions energy: -411.463 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.002 local terms energy: -159.275898 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -571.738028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.738028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.259022 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.045 local terms energy: -165.562218 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -50.046 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -563.925530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.925530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110125 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.042 local terms energy: -159.222446 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -561.093721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.093721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.360721 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.019 local terms energy: -152.979770 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.598 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -544.044659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.044659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.462611 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.012 local terms energy: -135.667112 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -539.008334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.008334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.184262 (E_RNA) where: Base-Base interactions energy: -397.754 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.058 local terms energy: -141.372403 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -46.648 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -521.668210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.668210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.699398 (E_RNA) where: Base-Base interactions energy: -379.471 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.006 local terms energy: -143.241593 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -486.571896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.571896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.480546 (E_RNA) where: Base-Base interactions energy: -370.657 where: short stacking energy: -141.036 Base-Backbone interact. energy: 0.258 local terms energy: -117.081197 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -424.376028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.376028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.224675 (E_RNA) where: Base-Base interactions energy: -315.250 where: short stacking energy: -116.588 Base-Backbone interact. energy: -0.885 local terms energy: -114.089806 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 5.849 (S_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: 110 Temperature: 0.900000 Total energy: -582.862742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.862742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.950184 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.006 local terms energy: -159.780620 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -51.674 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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -572.860068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.860068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.495476 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.311 local terms energy: -159.952324 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -573.365107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.365107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680689 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.004 local terms energy: -164.526439 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -569.661780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039365 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.012 local terms energy: -158.310671 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -553.245977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.245977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941512 (E_RNA) where: Base-Base interactions energy: -408.896 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.052 local terms energy: -144.993874 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -544.360579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.360579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856480 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.004 local terms energy: -147.717610 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -543.441100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.441100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.822514 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.004 local terms energy: -149.168117 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -525.957172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.957172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.425010 (E_RNA) where: Base-Base interactions energy: -393.210 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.054 local terms energy: -133.160589 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -493.919019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.919019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.811711 (E_RNA) where: Base-Base interactions energy: -371.388 where: short stacking energy: -136.274 Base-Backbone interact. energy: 1.464 local terms energy: -125.354569 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -435.989686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.989686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.104720 (E_RNA) where: Base-Base interactions energy: -329.275 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.339 local terms energy: -109.305166 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -573.117821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.117821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439667 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.043 local terms energy: -154.583947 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -577.654116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.654116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.936089 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.001 local terms energy: -158.635034 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -574.035189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.035189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.168654 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.002 local terms energy: -158.259315 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -562.296574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.296574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621068 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.005 local terms energy: -165.149166 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -564.830146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952064 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.001 local terms energy: -154.611942 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -546.754172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.754172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.138475 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.002 local terms energy: -146.745674 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -548.844379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.844379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.978666 (E_RNA) where: Base-Base interactions energy: -400.449 where: short stacking energy: -150.231 Base-Backbone interact. energy: -0.008 local terms energy: -148.521965 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -523.217675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.217675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.181885 (E_RNA) where: Base-Base interactions energy: -374.231 where: short stacking energy: -142.406 Base-Backbone interact. energy: 2.234 local terms energy: -152.185031 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -484.666375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.666375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.304865 (E_RNA) where: Base-Base interactions energy: -352.571 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.045 local terms energy: -134.717129 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -447.877481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.877481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.579154 (E_RNA) where: Base-Base interactions energy: -341.061 where: short stacking energy: -123.924 Base-Backbone interact. energy: -0.216 local terms energy: -107.302054 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -33.388 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: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -593.835451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.835451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047313 (E_RNA) where: Base-Base interactions energy: -417.401 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.001 local terms energy: -176.645408 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -576.317902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491214 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.239 local terms energy: -162.297604 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -569.906491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.906491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.054454 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.586 local terms energy: -150.952346 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -556.624467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.968848 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.044 local terms energy: -149.189830 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -47.865 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: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -575.090572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611758 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.002 local terms energy: -162.635141 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -558.189882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.189882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.838474 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.000 local terms energy: -152.228992 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -50.002 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -539.722729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.722729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317674 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.007 local terms energy: -139.033878 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -49.069 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: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -529.211024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.211024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.379927 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.337 local terms energy: -137.791552 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -486.641369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.641369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.271866 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -129.745 Base-Backbone interact. energy: 0.397 local terms energy: -130.456704 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.630 (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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -440.031212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.031212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.657118 (E_RNA) where: Base-Base interactions energy: -335.677 where: short stacking energy: -121.479 Base-Backbone interact. energy: 1.140 local terms energy: -110.120275 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -582.921515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.415881 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -162.095 Base-Backbone interact. energy: 1.570 local terms energy: -162.210118 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -576.686006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015784 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.042 local terms energy: -160.237290 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -565.301869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.919191 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.002 local terms energy: -145.802097 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -568.100285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493528 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.001 local terms energy: -155.203031 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.367 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: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -556.902587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.902587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099387 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.003 local terms energy: -153.261761 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -545.523085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.523085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990308 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.068 local terms energy: -152.350306 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -50.242 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -540.141660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.141660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.719040 (E_RNA) where: Base-Base interactions energy: -393.125 where: short stacking energy: -147.784 Base-Backbone interact. energy: -0.003 local terms energy: -147.591005 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -484.338398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.338398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.118551 (E_RNA) where: Base-Base interactions energy: -371.334 where: short stacking energy: -139.656 Base-Backbone interact. energy: -0.097 local terms energy: -115.239132 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -534.993595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.993595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.613475 (E_RNA) where: Base-Base interactions energy: -393.187 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.001 local terms energy: -142.425504 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -442.140891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.140891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.287725 (E_RNA) where: Base-Base interactions energy: -323.322 where: short stacking energy: -109.941 Base-Backbone interact. energy: 1.098 local terms energy: -121.063957 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -35.297 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -585.622286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244436 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.002 local terms energy: -166.085977 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.459 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: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -572.106633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.106633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686866 (E_RNA) where: Base-Base interactions energy: -416.476 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.003 local terms energy: -156.208468 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -572.008007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.214201 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.280 local terms energy: -150.820341 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -47.155 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -559.375427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.375427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.774620 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.123 local terms energy: -162.203161 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -563.715243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.715243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.374064 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.004 local terms energy: -155.261135 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -545.437912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.437912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729360 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.003 local terms energy: -143.155963 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -543.234803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.234803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722290 (E_RNA) where: Base-Base interactions energy: -396.641 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.003 local terms energy: -147.078432 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -47.880 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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -489.518068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.518068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.879360 (E_RNA) where: Base-Base interactions energy: -362.195 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.776 local terms energy: -128.285999 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -532.501379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.501379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.943657 (E_RNA) where: Base-Base interactions energy: -384.259 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.003 local terms energy: -148.682028 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -417.457963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.457963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.293994 (E_RNA) where: Base-Base interactions energy: -319.440 where: short stacking energy: -124.262 Base-Backbone interact. energy: 1.416 local terms energy: -107.269668 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -589.860337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.860337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340702 (E_RNA) where: Base-Base interactions energy: -422.951 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.001 local terms energy: -167.388817 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -577.542565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.542565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406945 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.001 local terms energy: -157.037679 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.949 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: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -568.119783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.933864 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.001 local terms energy: -154.130030 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -561.411276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.411276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.609917 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.001 local terms energy: -151.702745 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -559.608858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.608858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.868777 (E_RNA) where: Base-Base interactions energy: -396.520 where: short stacking energy: -151.234 Base-Backbone interact. energy: -0.042 local terms energy: -163.306258 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -541.791039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.791039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355127 (E_RNA) where: Base-Base interactions energy: -386.374 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.291 local terms energy: -155.690610 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.591 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -548.046248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.046248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.408805 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.006 local terms energy: -142.104315 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -531.562330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.562330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.228593 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -145.231 Base-Backbone interact. energy: -0.010 local terms energy: -145.520206 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -494.681636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.681636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.963340 (E_RNA) where: Base-Base interactions energy: -363.427 where: short stacking energy: -137.953 Base-Backbone interact. energy: -0.592 local terms energy: -131.943873 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -436.638183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.638183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.960237 (E_RNA) where: Base-Base interactions energy: -319.455 where: short stacking energy: -114.735 Base-Backbone interact. energy: 0.437 local terms energy: -120.942706 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -586.001539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.001539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.199462 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.001 local terms energy: -164.658473 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -50.087 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: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -577.589863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.589863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171533 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.004 local terms energy: -164.346552 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -49.923 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: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -572.488928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.488928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662676 (E_RNA) where: Base-Base interactions energy: -414.607 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.577 local terms energy: -158.982835 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -568.857140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.857140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370890 (E_RNA) where: Base-Base interactions energy: -408.826 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.004 local terms energy: -160.541469 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -544.163517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.163517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.430733 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.005 local terms energy: -145.888419 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -47.517 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: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -545.288080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.288080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.564750 (E_RNA) where: Base-Base interactions energy: -395.655 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.010 local terms energy: -149.899133 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -521.345046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.345046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.861129 (E_RNA) where: Base-Base interactions energy: -395.871 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.003 local terms energy: -125.987219 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -535.406156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.406156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.769766 (E_RNA) where: Base-Base interactions energy: -398.212 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.008 local terms energy: -137.549337 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -476.716295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.716295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.188658 (E_RNA) where: Base-Base interactions energy: -357.591 where: short stacking energy: -139.120 Base-Backbone interact. energy: 0.204 local terms energy: -124.801783 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -449.750318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.750318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.073732 (E_RNA) where: Base-Base interactions energy: -337.593 where: short stacking energy: -118.060 Base-Backbone interact. energy: 1.722 local terms energy: -115.202818 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -581.302355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.302355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407508 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.001 local terms energy: -158.362864 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -579.806672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290299 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.436 local terms energy: -166.588081 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -571.592471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992443 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.005 local terms energy: -156.460234 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -565.444367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.444367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.519288 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.005 local terms energy: -157.831936 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -48.839 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: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -558.645454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.645454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820851 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.001 local terms energy: -150.777055 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -545.705972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.705972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.903590 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.055 local terms energy: -148.410520 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -548.519967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.519967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.351137 (E_RNA) where: Base-Base interactions energy: -401.313 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.002 local terms energy: -148.036710 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -537.429562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.429562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919709 (E_RNA) where: Base-Base interactions energy: -392.199 where: short stacking energy: -148.553 Base-Backbone interact. energy: -0.298 local terms energy: -145.422249 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -486.737218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.737218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.796406 (E_RNA) where: Base-Base interactions energy: -350.938 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.384 local terms energy: -140.474214 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 5.059 (S_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: 117 Temperature: 1.350000 Total energy: -446.086355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.086355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.436798 (E_RNA) where: Base-Base interactions energy: -330.407 where: short stacking energy: -118.325 Base-Backbone interact. energy: 0.202 local terms energy: -119.107908 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -579.046842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.046842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550304 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.002 local terms energy: -165.982527 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -47.826 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: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -573.136103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.136103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.227401 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.412 local terms energy: -161.853531 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -46.275 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -566.912381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.912381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458720 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.008 local terms energy: -157.669189 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -566.224133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.224133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651989 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -158.751 Base-Backbone interact. energy: 1.521 local terms energy: -156.160513 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -551.932304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.932304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.504754 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.167 local terms energy: -148.885859 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -543.696042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.273853 (E_RNA) where: Base-Base interactions energy: -390.927 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.157 local terms energy: -153.190430 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -47.228 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -543.831005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.831005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.384907 (E_RNA) where: Base-Base interactions energy: -404.213 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.002 local terms energy: -140.169724 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -537.313742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.791371 (E_RNA) where: Base-Base interactions energy: -393.261 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.075 local terms energy: -144.455353 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -477.123576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.123576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.799840 (E_RNA) where: Base-Base interactions energy: -359.634 where: short stacking energy: -137.700 Base-Backbone interact. energy: 0.629 local terms energy: -120.761922 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -452.860041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.860041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.969629 (E_RNA) where: Base-Base interactions energy: -332.374 where: short stacking energy: -132.854 Base-Backbone interact. energy: 2.445 local terms energy: -125.039959 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -575.975071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.975071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.273577 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.124 local terms energy: -153.973819 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.682 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -582.298828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905391 (E_RNA) where: Base-Base interactions energy: -416.017 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.001 local terms energy: -166.887748 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -563.665456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.665456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.987478 (E_RNA) where: Base-Base interactions energy: -399.219 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.014 local terms energy: -164.755235 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.452 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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -555.202400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.889377 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.163 local terms energy: -152.206396 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -556.628018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.628018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317660 (E_RNA) where: Base-Base interactions energy: -402.603 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.239 local terms energy: -154.476298 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.825 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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -545.541627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.541627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.906602 (E_RNA) where: Base-Base interactions energy: -391.535 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.003 local terms energy: -154.368385 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -50.394 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -538.066795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.066795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981402 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.006 local terms energy: -145.258034 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -529.323374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.323374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.355396 (E_RNA) where: Base-Base interactions energy: -394.417 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.008 local terms energy: -135.929864 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -486.391578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.391578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.566184 (E_RNA) where: Base-Base interactions energy: -364.505 where: short stacking energy: -138.291 Base-Backbone interact. energy: 3.027 local terms energy: -127.087907 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -446.945204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.945204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.933321 (E_RNA) where: Base-Base interactions energy: -334.078 where: short stacking energy: -123.095 Base-Backbone interact. energy: 3.093 local terms energy: -120.949037 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -578.485648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.485648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614397 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.001 local terms energy: -159.546269 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.591 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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -577.064555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.630012 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.001 local terms energy: -165.148086 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -567.827887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.827887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.507634 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.001 local terms energy: -152.893232 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.484 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -561.545022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.545022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.122846 (E_RNA) where: Base-Base interactions energy: -403.273 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.005 local terms energy: -158.844703 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.115 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: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -555.698529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.698529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.427043 (E_RNA) where: Base-Base interactions energy: -398.758 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.002 local terms energy: -161.075472 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -548.043961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.043961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.374950 (E_RNA) where: Base-Base interactions energy: -394.314 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.005 local terms energy: -154.056464 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -543.992441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.992441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.679444 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.003 local terms energy: -143.807612 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -47.938 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: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -541.924145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.924145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.263343 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.002 local terms energy: -145.847930 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.981 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: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -464.618175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.618175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.412814 (E_RNA) where: Base-Base interactions energy: -347.389 where: short stacking energy: -126.941 Base-Backbone interact. energy: -0.306 local terms energy: -117.717213 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -457.994014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.994014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.566449 (E_RNA) where: Base-Base interactions energy: -333.276 where: short stacking energy: -119.809 Base-Backbone interact. energy: 5.795 local terms energy: -132.085824 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -578.939079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.939079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177136 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.002 local terms energy: -163.675528 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -580.212437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.354502 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.001 local terms energy: -161.004466 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -568.124221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.382464 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.005 local terms energy: -156.621899 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -562.851009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.390668 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.159 local terms energy: -157.349067 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -548.905226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.905226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.383436 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -149.754 Base-Backbone interact. energy: 0.987 local terms energy: -150.106902 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -558.275562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.275562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.650292 (E_RNA) where: Base-Base interactions energy: -404.708 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.003 local terms energy: -153.939188 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -544.332344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.332344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.054824 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.003 local terms energy: -148.794951 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.444 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -483.468608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.468608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.935882 (E_RNA) where: Base-Base interactions energy: -345.674 where: short stacking energy: -125.755 Base-Backbone interact. energy: -0.570 local terms energy: -140.691370 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -519.019285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.019285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.444991 (E_RNA) where: Base-Base interactions energy: -380.014 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.011 local terms energy: -139.420182 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -468.202897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.570783 (E_RNA) where: Base-Base interactions energy: -345.086 where: short stacking energy: -120.178 Base-Backbone interact. energy: 1.065 local terms energy: -125.772248 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -579.841861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.841861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.939650 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.048 local terms energy: -157.264785 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -581.017872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.017872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.072424 (E_RNA) where: Base-Base interactions energy: -418.534 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.042 local terms energy: -162.496080 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -570.752695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283184 (E_RNA) where: Base-Base interactions energy: -415.655 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.026 local terms energy: -155.601696 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -566.669054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.230896 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.059 local terms energy: -160.276669 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -562.953399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.953399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.388127 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.027 local terms energy: -154.993900 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -559.728256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.728256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.689695 (E_RNA) where: Base-Base interactions energy: -409.858 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.282 local terms energy: -150.549837 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -49.124 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -547.167548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.167548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371724 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.001 local terms energy: -149.129060 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -482.399234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.399234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.931429 (E_RNA) where: Base-Base interactions energy: -356.766 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.615 local terms energy: -127.550640 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -523.247015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.247015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.907395 (E_RNA) where: Base-Base interactions energy: -385.340 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.131 local terms energy: -138.436718 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -476.065800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.065800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.711367 (E_RNA) where: Base-Base interactions energy: -347.493 where: short stacking energy: -120.254 Base-Backbone interact. energy: 2.434 local terms energy: -131.652247 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -576.907568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.907568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.130297 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.002 local terms energy: -165.595781 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -49.960 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -583.417225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.417225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776487 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.001 local terms energy: -163.244553 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -570.949579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.949579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.269470 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.002 local terms energy: -154.474520 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.750 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -569.973979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.973979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530753 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.126 local terms energy: -158.281066 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -49.926 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: 123 Temperature: 1.100000 Total energy: -540.746162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.321852 (E_RNA) where: Base-Base interactions energy: -394.728 where: short stacking energy: -147.301 Base-Backbone interact. energy: -0.001 local terms energy: -146.593311 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -551.086183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.552448 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.003 local terms energy: -144.797203 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -48.268 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -533.318114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.318114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.778682 (E_RNA) where: Base-Base interactions energy: -391.268 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.004 local terms energy: -142.505818 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.632 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -532.510713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.510713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913303 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.001 local terms energy: -137.152635 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -461.710979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.710979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.538756 (E_RNA) where: Base-Base interactions energy: -336.857 where: short stacking energy: -116.779 Base-Backbone interact. energy: -0.221 local terms energy: -131.637165 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -479.935373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.935373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.104917 (E_RNA) where: Base-Base interactions energy: -349.955 where: short stacking energy: -130.438 Base-Backbone interact. energy: 0.842 local terms energy: -131.992316 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -597.600418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.600418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.798197 (E_RNA) where: Base-Base interactions energy: -434.351 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.001 local terms energy: -163.445906 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -49.798 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -577.223230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.223230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.585032 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.003 local terms energy: -161.017579 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -583.259110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.259110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.524693 (E_RNA) where: Base-Base interactions energy: -419.445 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.001 local terms energy: -164.078881 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -569.903847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.718800 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.341 local terms energy: -164.601404 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.038 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -559.935448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.935448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462737 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.011 local terms energy: -157.901660 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.554 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: 124 Temperature: 1.150000 Total energy: -547.878908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.156342 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.005 local terms energy: -151.748740 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -519.137725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.137725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.491368 (E_RNA) where: Base-Base interactions energy: -385.930 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.280 local terms energy: -133.281694 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -532.602490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.602490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.794210 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.012 local terms energy: -127.427106 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -461.153207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.153207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.768780 (E_RNA) where: Base-Base interactions energy: -348.068 where: short stacking energy: -122.202 Base-Backbone interact. energy: 1.493 local terms energy: -118.215167 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -452.093692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.093692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.683520 (E_RNA) where: Base-Base interactions energy: -336.082 where: short stacking energy: -125.393 Base-Backbone interact. energy: 2.979 local terms energy: -121.728407 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -585.591663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695407 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.002 local terms energy: -161.218689 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -583.606336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.606336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.938575 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.003 local terms energy: -164.089133 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -569.307639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.307639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637920 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.009 local terms energy: -157.073699 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.922 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -557.503451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083552 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.009 local terms energy: -150.518199 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -557.656034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.656034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.411671 (E_RNA) where: Base-Base interactions energy: -406.659 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.011 local terms energy: -151.741299 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -551.517381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.517381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.602048 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.001 local terms energy: -146.603563 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -504.115360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.115360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.555828 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -134.854 Base-Backbone interact. energy: -0.010 local terms energy: -128.745002 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.788 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: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -530.199642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.199642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.797875 (E_RNA) where: Base-Base interactions energy: -388.151 where: short stacking energy: -143.929 Base-Backbone interact. energy: -0.002 local terms energy: -142.644974 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -48.837 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: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -483.730122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.730122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.745313 (E_RNA) where: Base-Base interactions energy: -344.660 where: short stacking energy: -126.091 Base-Backbone interact. energy: 0.561 local terms energy: -143.645970 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -479.642981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.642981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.808426 (E_RNA) where: Base-Base interactions energy: -355.034 where: short stacking energy: -129.217 Base-Backbone interact. energy: -0.485 local terms energy: -126.095439 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -583.706337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039057 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.001 local terms energy: -166.623454 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -50.110 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: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -569.445755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800893 (E_RNA) where: Base-Base interactions energy: -411.788 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.241 local terms energy: -157.772003 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.766 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -569.519304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.054380 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.469 local terms energy: -158.279945 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.471 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: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -572.125098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.358325 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.001 local terms energy: -165.365152 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -552.793914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.793914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.531332 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.020 local terms energy: -153.875287 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -539.965552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.965552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.513302 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.045 local terms energy: -135.887807 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -48.498 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -555.787697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.727197 (E_RNA) where: Base-Base interactions energy: -400.142 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.015 local terms energy: -156.570374 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -506.601421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.601421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.438708 (E_RNA) where: Base-Base interactions energy: -372.558 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.031 local terms energy: -135.849488 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -45.573 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: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -447.274052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.274052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.637729 (E_RNA) where: Base-Base interactions energy: -345.352 where: short stacking energy: -125.382 Base-Backbone interact. energy: 0.269 local terms energy: -107.288633 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.734 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -457.862570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.862570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.193447 (E_RNA) where: Base-Base interactions energy: -333.638 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.504 local terms energy: -127.051586 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 3.331 (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: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -579.640727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.640727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841841 (E_RNA) where: Base-Base interactions energy: -413.246 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.413 local terms energy: -166.182197 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -48.970 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: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -576.297758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.638622 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.001 local terms energy: -159.579811 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.066 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: 127 Temperature: 1.000000 Total energy: -571.227390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.227390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876147 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.043 local terms energy: -153.807895 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -559.115655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.115655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603937 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.294 local terms energy: -147.458004 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -563.894988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.894988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313219 (E_RNA) where: Base-Base interactions energy: -404.462 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.000 local terms energy: -159.850820 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -554.308538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.308538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.925205 (E_RNA) where: Base-Base interactions energy: -410.056 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.002 local terms energy: -144.867724 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -537.909840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.909840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.249138 (E_RNA) where: Base-Base interactions energy: -393.008 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.002 local terms energy: -145.239038 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -511.067105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.067105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.644460 (E_RNA) where: Base-Base interactions energy: -378.087 where: short stacking energy: -148.373 Base-Backbone interact. energy: -0.006 local terms energy: -134.550967 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -437.144050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.144050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.848773 (E_RNA) where: Base-Base interactions energy: -329.168 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.107 local terms energy: -109.573615 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -471.309219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.309219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.850520 (E_RNA) where: Base-Base interactions energy: -350.357 where: short stacking energy: -126.688 Base-Backbone interact. energy: -0.586 local terms energy: -121.907618 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -583.675718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.876410 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.003 local terms energy: -155.658198 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.024 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -571.112494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.368753 (E_RNA) where: Base-Base interactions energy: -417.694 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.002 local terms energy: -153.672802 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.439 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: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -573.820678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.164613 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.000 local terms energy: -161.577535 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.344 (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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -568.159065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.866055 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.166 local terms energy: -149.387921 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -570.164691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610598 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.001 local terms energy: -166.584871 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.003 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -552.551818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.551818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817742 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.010 local terms energy: -147.283533 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -528.031222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.031222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.279393 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.157 local terms energy: -137.041603 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -544.471297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.471297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.782707 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.000 local terms energy: -160.565572 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -47.831 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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -468.023829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.023829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.741868 (E_RNA) where: Base-Base interactions energy: -342.535 where: short stacking energy: -132.624 Base-Backbone interact. energy: 4.310 local terms energy: -131.516610 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 1.718 (S_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: 128 Temperature: 1.350000 Total energy: -447.327369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.327369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.239673 (E_RNA) where: Base-Base interactions energy: -324.876 where: short stacking energy: -129.939 Base-Backbone interact. energy: 4.865 local terms energy: -131.341427 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -584.426420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.426420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.589965 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -161.597799 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.279 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -574.150775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.338041 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.578 local terms energy: -157.915560 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.524 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -571.289556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.289556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073251 (E_RNA) where: Base-Base interactions energy: -411.896 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.002 local terms energy: -160.175709 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -555.537612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957825 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.002 local terms energy: -152.339873 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -559.447411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.447411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.818425 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.002 local terms energy: -157.806233 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -517.440614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.440614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.450661 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.005 local terms energy: -134.221356 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -48.127 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: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -534.600154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.600154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.912846 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.637 local terms energy: -134.675272 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -45.499 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: 129 Temperature: 1.250000 Total energy: -480.207185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.207185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.014320 (E_RNA) where: Base-Base interactions energy: -350.759 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.029 local terms energy: -131.283896 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -532.913208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.913208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.507854 (E_RNA) where: Base-Base interactions energy: -385.133 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.007 local terms energy: -148.368528 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -49.539 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: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -455.610729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.610729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.207928 (E_RNA) where: Base-Base interactions energy: -341.099 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.015 local terms energy: -116.094362 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 1.597 (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: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -579.527207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.527207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.679985 (E_RNA) where: Base-Base interactions energy: -427.229 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.042 local terms energy: -152.408325 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -580.038560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.038560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.414843 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.157 local terms energy: -167.146397 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.339 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -574.922814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.207144 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.001 local terms energy: -159.500060 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -562.218869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.218869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149054 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.000 local terms energy: -154.936337 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -51.704 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -556.074210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.074210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306852 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.290 local terms energy: -161.038582 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.671 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -536.635881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.635881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947714 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.160 local terms energy: -142.054671 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -42.946 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -531.870130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.870130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351226 (E_RNA) where: Base-Base interactions energy: -390.769 where: short stacking energy: -149.948 Base-Backbone interact. energy: 0.474 local terms energy: -142.055784 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -480.897797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.897797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.916959 (E_RNA) where: Base-Base interactions energy: -356.174 where: short stacking energy: -137.410 Base-Backbone interact. energy: 5.192 local terms energy: -130.934677 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -38.856 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -517.907229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.907229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.337628 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.002 local terms energy: -138.076772 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -46.638 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -438.423994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.423994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.797759 (E_RNA) where: Base-Base interactions energy: -331.129 where: short stacking energy: -123.430 Base-Backbone interact. energy: -0.025 local terms energy: -108.643719 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -35.953 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: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -577.378784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.378784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.712008 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.002 local terms energy: -162.998480 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -51.377 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -579.163930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.163930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323653 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.003 local terms energy: -161.147778 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -573.729385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.362707 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.000 local terms energy: -162.060137 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -570.104292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.104292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324448 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.000 local terms energy: -159.243334 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -561.235434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.235434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.502937 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.000 local terms energy: -157.894896 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -51.757 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -535.268598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.268598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189672 (E_RNA) where: Base-Base interactions energy: -391.697 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.005 local terms energy: -144.487932 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -534.960383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.960383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.204475 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -141.338 Base-Backbone interact. energy: -0.029 local terms energy: -152.726612 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -532.371150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.371150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.762983 (E_RNA) where: Base-Base interactions energy: -392.908 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.048 local terms energy: -139.807412 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -471.127391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.127391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.633184 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -126.777 Base-Backbone interact. energy: 0.123 local terms energy: -133.200490 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -458.062934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.062934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.762164 (E_RNA) where: Base-Base interactions energy: -340.268 where: short stacking energy: -130.387 Base-Backbone interact. energy: -0.447 local terms energy: -121.199866 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -583.209954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.209954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.399852 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.003 local terms energy: -164.945941 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -572.117522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.117522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.552836 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.005 local terms energy: -160.210216 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -572.328047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.328047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.794155 (E_RNA) where: Base-Base interactions energy: -412.811 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.002 local terms energy: -159.980614 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -565.021591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.545896 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.158 local terms energy: -145.591700 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -46.397 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: 132 Temperature: 1.100000 Total energy: -545.291016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.291016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376787 (E_RNA) where: Base-Base interactions energy: -398.879 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.051 local terms energy: -147.446747 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -47.926 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: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -553.773852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952106 (E_RNA) where: Base-Base interactions energy: -398.090 where: short stacking energy: -148.211 Base-Backbone interact. energy: -0.001 local terms energy: -155.860435 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -539.067807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625509 (E_RNA) where: Base-Base interactions energy: -398.253 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.002 local terms energy: -141.370430 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.830 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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -526.311845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.311845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.697933 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.007 local terms energy: -127.866127 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -45.682 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: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -482.326204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.326204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.317505 (E_RNA) where: Base-Base interactions energy: -348.012 where: short stacking energy: -130.946 Base-Backbone interact. energy: -1.418 local terms energy: -135.887393 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -428.587861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.587861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.484351 (E_RNA) where: Base-Base interactions energy: -317.977 where: short stacking energy: -109.004 Base-Backbone interact. energy: 1.535 local terms energy: -114.042841 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -587.732036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.732036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.934911 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.001 local terms energy: -160.816018 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -579.113631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371439 (E_RNA) where: Base-Base interactions energy: -410.866 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.005 local terms energy: -168.499975 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -560.413871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.413871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.711510 (E_RNA) where: Base-Base interactions energy: -403.299 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.004 local terms energy: -157.408291 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -47.537 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -560.423699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.423699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.674714 (E_RNA) where: Base-Base interactions energy: -406.470 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.014 local terms energy: -154.190566 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -573.324818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.324818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803880 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.000 local terms energy: -155.634239 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -545.992583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.992583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.225287 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.002 local terms energy: -138.726360 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -554.839182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.839182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.306177 (E_RNA) where: Base-Base interactions energy: -396.349 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.580 local terms energy: -158.377647 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -538.075727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.075727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620302 (E_RNA) where: Base-Base interactions energy: -387.918 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.002 local terms energy: -150.700750 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -49.010 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: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -472.212059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.212059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.236750 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -129.550 Base-Backbone interact. energy: 0.306 local terms energy: -123.591715 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -458.345069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.345069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.275428 (E_RNA) where: Base-Base interactions energy: -341.467 where: short stacking energy: -120.634 Base-Backbone interact. energy: -1.597 local terms energy: -118.211787 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -583.354278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.354278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.026355 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.000 local terms energy: -163.705662 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -50.877 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: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -571.851546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.851546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.909209 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.001 local terms energy: -151.313351 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -565.422572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.422572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.096775 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.001 local terms energy: -155.001786 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -46.146 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: 134 Temperature: 1.050000 Total energy: -562.425613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.018456 (E_RNA) where: Base-Base interactions energy: -399.771 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.009 local terms energy: -163.238677 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.922 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -557.567791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.972251 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.156 local terms energy: -152.924682 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -51.681 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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -559.336013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.336013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090626 (E_RNA) where: Base-Base interactions energy: -403.917 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.123 local terms energy: -156.050668 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -542.630518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.630518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.943206 (E_RNA) where: Base-Base interactions energy: -396.472 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.009 local terms energy: -146.462675 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -46.333 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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -543.808561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.808561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.195808 (E_RNA) where: Base-Base interactions energy: -395.874 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.000 local terms energy: -148.321134 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -458.307019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.307019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.350908 (E_RNA) where: Base-Base interactions energy: -345.351 where: short stacking energy: -120.389 Base-Backbone interact. energy: 0.445 local terms energy: -114.444987 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -421.001573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.001573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.299709 (E_RNA) where: Base-Base interactions energy: -310.245 where: short stacking energy: -109.108 Base-Backbone interact. energy: -0.141 local terms energy: -116.914009 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 6.298 (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: 135 Temperature: 0.900000 Total energy: -583.517403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083147 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.002 local terms energy: -161.547577 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -576.277032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.277032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.098838 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.002 local terms energy: -158.003716 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.195 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -563.324942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.744380 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -157.816 Base-Backbone interact. energy: 0.463 local terms energy: -151.714192 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.026 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -565.188743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.881277 (E_RNA) where: Base-Base interactions energy: -413.149 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.157 local terms energy: -152.575292 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -562.389650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627204 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -152.849 Base-Backbone interact. energy: 0.563 local terms energy: -158.844116 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -541.282039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.052340 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.035 local terms energy: -140.906414 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -550.366208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.366208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.059498 (E_RNA) where: Base-Base interactions energy: -394.147 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.124 local terms energy: -156.788844 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -50.384 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: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -541.076237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.076237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.420425 (E_RNA) where: Base-Base interactions energy: -394.654 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.001 local terms energy: -146.765859 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -49.310 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -467.803062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.803062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.366455 (E_RNA) where: Base-Base interactions energy: -332.139 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.831 local terms energy: -142.396000 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -431.397707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.397707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.633219 (E_RNA) where: Base-Base interactions energy: -316.832 where: short stacking energy: -119.901 Base-Backbone interact. energy: -0.042 local terms energy: -125.436792 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 10.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -585.987961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.191848 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.043 local terms energy: -163.798960 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -580.076204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.076204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.547661 (E_RNA) where: Base-Base interactions energy: -416.791 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.000 local terms energy: -163.756343 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.507 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: 136 Temperature: 1.000000 Total energy: -572.484618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952596 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.575 local terms energy: -159.156113 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -51.958 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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -560.246145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.246145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.767514 (E_RNA) where: Base-Base interactions energy: -406.469 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.046 local terms energy: -154.252087 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -555.602330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.282218 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.011 local terms energy: -167.290210 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -553.941249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.941249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.282775 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.002 local terms energy: -139.046068 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -543.233494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.233494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.815777 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.034 local terms energy: -149.162917 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -547.178995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.178995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.641782 (E_RNA) where: Base-Base interactions energy: -396.902 where: short stacking energy: -157.203 Base-Backbone interact. energy: 0.036 local terms energy: -150.775804 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -453.749148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.749148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.629014 (E_RNA) where: Base-Base interactions energy: -337.819 where: short stacking energy: -127.382 Base-Backbone interact. energy: -0.845 local terms energy: -122.965052 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -424.788113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.788113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.519942 (E_RNA) where: Base-Base interactions energy: -317.997 where: short stacking energy: -111.598 Base-Backbone interact. energy: 0.174 local terms energy: -115.696816 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -588.156154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.156154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280789 (E_RNA) where: Base-Base interactions energy: -423.914 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.001 local terms energy: -164.366523 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.010 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -580.472949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.472949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.963809 (E_RNA) where: Base-Base interactions energy: -409.423 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.041 local terms energy: -171.499763 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -51.034 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: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -571.900667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.900667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073865 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.043 local terms energy: -149.129185 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -566.241602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.241602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574918 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.002 local terms energy: -149.927559 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -564.709973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.709973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911401 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.004 local terms energy: -159.950993 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -546.069666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.069666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802124 (E_RNA) where: Base-Base interactions energy: -394.988 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.643 local terms energy: -151.171574 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -543.561170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.561170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.037341 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.003 local terms energy: -143.506392 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -50.014 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -544.096884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.096884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.193817 (E_RNA) where: Base-Base interactions energy: -384.686 where: short stacking energy: -147.565 Base-Backbone interact. energy: 0.440 local terms energy: -160.948159 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -51.593 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -469.148421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.148421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.092675 (E_RNA) where: Base-Base interactions energy: -352.995 where: short stacking energy: -126.210 Base-Backbone interact. energy: -0.358 local terms energy: -116.739517 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -444.803340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.803340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.172890 (E_RNA) where: Base-Base interactions energy: -327.903 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.383 local terms energy: -128.887133 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 12.370 (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: 138 Temperature: 0.900000 Total energy: -593.013627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.538528 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.003 local terms energy: -176.581090 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -580.224586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.224586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745658 (E_RNA) where: Base-Base interactions energy: -418.589 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.003 local terms energy: -162.153488 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.054 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -582.651556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442802 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.295 local terms energy: -170.619013 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -53.372 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -567.035086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.035086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.433803 (E_RNA) where: Base-Base interactions energy: -411.524 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.002 local terms energy: -155.907889 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -550.039003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335213 (E_RNA) where: Base-Base interactions energy: -399.159 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.009 local terms energy: -151.167274 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -48.828 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: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -553.124868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.124868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.675787 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.001 local terms energy: -150.993486 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.847 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -549.183295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.183295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.086304 (E_RNA) where: Base-Base interactions energy: -392.521 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.007 local terms energy: -157.558666 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -537.081071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.081071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.751509 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.042 local terms energy: -144.108043 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -523.880073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.880073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.223575 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.864 local terms energy: -142.403274 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -448.549823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.549823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.152590 (E_RNA) where: Base-Base interactions energy: -350.166 where: short stacking energy: -131.639 Base-Backbone interact. energy: 0.598 local terms energy: -100.585327 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -587.355933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.355933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608579 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.041 local terms energy: -171.433507 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.942 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: 139 Temperature: 0.950000 Total energy: -575.417696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.417696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.624398 (E_RNA) where: Base-Base interactions energy: -410.797 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.007 local terms energy: -164.820531 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -575.472315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.030302 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.001 local terms energy: -159.505665 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -49.999 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: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -561.020836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.020836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.258894 (E_RNA) where: Base-Base interactions energy: -402.403 where: short stacking energy: -146.815 Base-Backbone interact. energy: 0.159 local terms energy: -159.014278 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -565.653117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.653117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.124694 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.004 local terms energy: -162.337852 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -49.275 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: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -552.948884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248795 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.005 local terms energy: -152.754592 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -553.625163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.625163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229288 (E_RNA) where: Base-Base interactions energy: -404.719 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.001 local terms energy: -150.505479 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -543.254371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.254371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.903738 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.285 local terms energy: -137.228722 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -525.596725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.596725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.464800 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -150.131 Base-Backbone interact. energy: -0.288 local terms energy: -137.152297 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -48.310 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -420.640052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.640052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.813249 (E_RNA) where: Base-Base interactions energy: -304.279 where: short stacking energy: -106.955 Base-Backbone interact. energy: -0.920 local terms energy: -118.614572 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -584.135093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.135093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.795478 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.204 local terms energy: -164.028139 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -585.831567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.289034 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.002 local terms energy: -165.219920 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -571.788486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.788486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.813205 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.001 local terms energy: -157.217552 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -567.132885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.132885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.153377 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.006 local terms energy: -163.262070 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -49.749 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -555.374689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.374689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598027 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.000 local terms energy: -148.033692 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -558.779868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.779868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.163814 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.001 local terms energy: -154.127368 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -550.211754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.614539 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.003 local terms energy: -148.540490 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -526.555113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.555113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.042002 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.575 local terms energy: -139.450612 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -512.601725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.601725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.134691 (E_RNA) where: Base-Base interactions energy: -375.895 where: short stacking energy: -140.749 Base-Backbone interact. energy: -0.302 local terms energy: -136.937409 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -428.299408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.299408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.023911 (E_RNA) where: Base-Base interactions energy: -335.180 where: short stacking energy: -112.094 Base-Backbone interact. energy: 2.370 local terms energy: -97.213589 where: bonds (distance) C4'-P energy: -9.240 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -31.175 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -589.195173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502922 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.280 local terms energy: -165.784873 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -579.126776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.126776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419434 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.000 local terms energy: -159.312655 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -48.341 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: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -569.793999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.793999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.555417 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.392 local terms energy: -162.285933 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -47.274 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: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -557.061087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.061087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.440394 (E_RNA) where: Base-Base interactions energy: -403.602 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.001 local terms energy: -153.837257 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -561.631594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.631594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.046525 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.003 local terms energy: -151.368598 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -550.615855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.615855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.008137 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.001 local terms energy: -141.638661 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.392 (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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -535.332048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.332048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.497313 (E_RNA) where: Base-Base interactions energy: -396.448 where: short stacking energy: -147.292 Base-Backbone interact. energy: -0.067 local terms energy: -138.982125 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -533.291483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.291483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.880083 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.280 local terms energy: -134.829875 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -531.615215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.615215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.642557 (E_RNA) where: Base-Base interactions energy: -398.735 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.003 local terms energy: -135.197347 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -434.521698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.521698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.949195 (E_RNA) where: Base-Base interactions energy: -321.675 where: short stacking energy: -123.881 Base-Backbone interact. energy: 3.897 local terms energy: -119.171257 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -588.386527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.386527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594695 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.180 local terms energy: -167.688846 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -51.823 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -577.809908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.809908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748748 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.002 local terms energy: -166.129191 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -51.745 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -580.671731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.671731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792473 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.009 local terms energy: -162.072751 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -563.257653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.257653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.666155 (E_RNA) where: Base-Base interactions energy: -407.450 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.001 local terms energy: -156.215458 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -563.929789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.929789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.556747 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.001 local terms energy: -157.592680 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -547.330440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.330440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.836728 (E_RNA) where: Base-Base interactions energy: -394.491 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.045 local terms energy: -153.887965 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -539.118807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.118807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.264633 (E_RNA) where: Base-Base interactions energy: -394.600 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.004 local terms energy: -145.822233 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -520.050215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.050215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361287 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.014 local terms energy: -120.103442 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -45.248 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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -536.828754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.828754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.768471 (E_RNA) where: Base-Base interactions energy: -392.820 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.003 local terms energy: -144.945688 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -431.466529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.466529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.457909 (E_RNA) where: Base-Base interactions energy: -319.872 where: short stacking energy: -117.027 Base-Backbone interact. energy: -0.146 local terms energy: -114.439356 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -588.460122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690248 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.004 local terms energy: -171.325117 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -578.200468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.554279 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.001 local terms energy: -158.649647 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.803 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: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -581.947746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.947746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285699 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.004 local terms energy: -172.376123 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -53.981 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -565.904573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.904573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217715 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.001 local terms energy: -152.641402 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -559.175678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.175678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.853273 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.003 local terms energy: -157.138365 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -554.682745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.506299 (E_RNA) where: Base-Base interactions energy: -395.016 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.001 local terms energy: -161.231293 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -542.492693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.492693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.877459 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.123 local terms energy: -147.168775 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -541.234174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.234174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.549811 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.574 local terms energy: -145.540877 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -522.891939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.891939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.565226 (E_RNA) where: Base-Base interactions energy: -389.347 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.007 local terms energy: -134.210550 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -485.504045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.504045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.989574 (E_RNA) where: Base-Base interactions energy: -356.653 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.415 local terms energy: -128.921171 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -37.936 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -591.207331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.207331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251988 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.004 local terms energy: -165.584503 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -578.381894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.381894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.837023 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.000 local terms energy: -160.992668 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -566.809629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.809629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186639 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.911 local terms energy: -144.140200 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -577.436543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.436543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.693875 (E_RNA) where: Base-Base interactions energy: -417.654 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.001 local terms energy: -160.039008 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -566.467198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.467198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.621592 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.002 local terms energy: -154.776946 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.479 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: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -543.732552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.732552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.855351 (E_RNA) where: Base-Base interactions energy: -410.321 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.049 local terms energy: -133.484768 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -49.756 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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -549.705644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.705644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.195452 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.786 local terms energy: -153.582996 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -527.463546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.463546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.223014 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.030 local terms energy: -134.655029 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -506.425921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.425921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.601844 (E_RNA) where: Base-Base interactions energy: -376.897 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.416 local terms energy: -132.047919 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -488.569519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.569519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.207325 (E_RNA) where: Base-Base interactions energy: -364.377 where: short stacking energy: -134.522 Base-Backbone interact. energy: 2.160 local terms energy: -128.990421 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 2.638 (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: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -584.292498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.292498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592404 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.002 local terms energy: -163.985408 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -48.590 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -570.161590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.312649 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.003 local terms energy: -157.452656 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -571.983190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.983190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173344 (E_RNA) where: Base-Base interactions energy: -416.396 where: short stacking energy: -160.286 Base-Backbone interact. energy: 0.592 local terms energy: -156.369871 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -571.838364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.979270 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.011 local terms energy: -155.889212 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -52.176 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -569.508902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.508902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.918974 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.001 local terms energy: -156.611812 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -550.200842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.200842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.772349 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.157 local terms energy: -151.505148 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -541.509283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.509283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.987153 (E_RNA) where: Base-Base interactions energy: -399.181 where: short stacking energy: -156.342 Base-Backbone interact. energy: 0.140 local terms energy: -142.946185 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -533.191606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.191606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.003903 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.593 local terms energy: -144.859899 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -43.237 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: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -529.370466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.370466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.911012 (E_RNA) where: Base-Base interactions energy: -386.713 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.157 local terms energy: -143.040900 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -47.126 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -468.489306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.489306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.465260 (E_RNA) where: Base-Base interactions energy: -347.532 where: short stacking energy: -126.273 Base-Backbone interact. energy: -0.982 local terms energy: -121.951713 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -584.846125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.846125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334607 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.730 local terms energy: -170.652963 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -578.057556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.057556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598555 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.001 local terms energy: -165.848620 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -47.799 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: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -575.205817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572835 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.280 local terms energy: -165.094577 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -579.750267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.750267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.920818 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.240 local terms energy: -161.365682 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -561.246388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.246388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.705135 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.149 local terms energy: -158.556357 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.349 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -556.610694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.969662 (E_RNA) where: Base-Base interactions energy: -410.513 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.001 local terms energy: -146.455385 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -51.107 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: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -545.329334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290966 (E_RNA) where: Base-Base interactions energy: -383.273 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.005 local terms energy: -163.012856 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -523.991940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.991940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.482644 (E_RNA) where: Base-Base interactions energy: -389.174 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.001 local terms energy: -135.307501 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.771 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: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -473.687965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.687965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.369243 (E_RNA) where: Base-Base interactions energy: -351.301 where: short stacking energy: -131.655 Base-Backbone interact. energy: 1.480 local terms energy: -128.548223 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -514.955592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.955592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.329456 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -142.055 Base-Backbone interact. energy: -0.791 local terms energy: -130.138505 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -582.012076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.251748 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.042 local terms energy: -163.888086 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -578.452143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.694355 (E_RNA) where: Base-Base interactions energy: -420.105 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.003 local terms energy: -158.586931 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -580.833422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.240176 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.002 local terms energy: -163.859317 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -560.896733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069987 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.002 local terms energy: -149.475935 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.591 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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -557.469716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.469716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.024932 (E_RNA) where: Base-Base interactions energy: -404.178 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.088 local terms energy: -153.758060 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -48.998 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -557.312964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.560130 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.001 local terms energy: -150.777096 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -546.669637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.669637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.850756 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.010 local terms energy: -143.244412 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -492.512032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.512032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.669037 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -139.207 Base-Backbone interact. energy: 0.076 local terms energy: -123.905195 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -40.928 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: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -533.971858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.971858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.669074 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -151.484 Base-Backbone interact. energy: 0.077 local terms energy: -138.797774 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -522.580240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.580240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.748988 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -151.122 Base-Backbone interact. energy: 3.060 local terms energy: -141.382080 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -580.885886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.885886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190794 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.335 local terms energy: -152.068629 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -575.229910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.229910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.432732 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.005 local terms energy: -158.378209 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -561.047484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.047484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.280869 (E_RNA) where: Base-Base interactions energy: -408.846 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.047 local terms energy: -152.695580 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -567.117925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.117925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.781169 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.001 local terms energy: -152.677867 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.142 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: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -562.655738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.655738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.012595 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.004 local terms energy: -154.666491 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -547.525171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.525171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.906480 (E_RNA) where: Base-Base interactions energy: -396.559 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.632 local terms energy: -150.715348 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -542.482657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.482657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.678817 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.904 local terms energy: -150.944235 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 1.196 (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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -475.297480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.297480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.100550 (E_RNA) where: Base-Base interactions energy: -352.443 where: short stacking energy: -123.571 Base-Backbone interact. energy: 0.647 local terms energy: -124.304902 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -531.633018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.633018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.761539 (E_RNA) where: Base-Base interactions energy: -383.661 where: short stacking energy: -143.961 Base-Backbone interact. energy: -0.009 local terms energy: -149.091360 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -536.649293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.649293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.288317 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.005 local terms energy: -145.223063 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -590.346759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.506640 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.125 local terms energy: -168.236866 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -51.465 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: 149 Temperature: 0.950000 Total energy: -585.933518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.933518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.551613 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.003 local terms energy: -160.653730 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -571.133744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.133744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.986388 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.017 local terms energy: -152.696969 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -563.763907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.014944 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.287 local terms energy: -151.348486 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -557.930926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670511 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.217 local terms energy: -147.858257 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -554.072740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.907117 (E_RNA) where: Base-Base interactions energy: -408.977 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.001 local terms energy: -145.929923 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -50.630 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: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -539.074090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.074090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.257354 (E_RNA) where: Base-Base interactions energy: -394.395 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.141 local terms energy: -145.825304 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -537.829894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.829894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.876434 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -149.683 Base-Backbone interact. energy: -0.592 local terms energy: -147.873525 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -44.492 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -469.490769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.490769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.164509 (E_RNA) where: Base-Base interactions energy: -342.230 where: short stacking energy: -132.166 Base-Backbone interact. energy: -0.402 local terms energy: -130.532297 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -519.501153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.501153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.124788 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.008 local terms energy: -125.421637 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -587.750990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755663 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.041 local terms energy: -159.528012 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -582.395300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.395300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.495088 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.001 local terms energy: -161.270307 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.224 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: 150 Temperature: 1.000000 Total energy: -573.086960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.086960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917236 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.000 local terms energy: -162.263011 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -564.676222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927620 (E_RNA) where: Base-Base interactions energy: -403.273 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.002 local terms energy: -162.172728 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -560.307654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.307654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521874 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.000 local terms energy: -153.067591 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -552.750782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.750782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.872558 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.000 local terms energy: -143.565976 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.926 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: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -543.143578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.950330 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.002 local terms energy: -147.849804 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -546.407411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.407411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.905625 (E_RNA) where: Base-Base interactions energy: -385.189 where: short stacking energy: -148.256 Base-Backbone interact. energy: -1.118 local terms energy: -161.257492 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -531.403099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.403099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.901089 (E_RNA) where: Base-Base interactions energy: -391.703 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.004 local terms energy: -140.194844 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -47.246 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: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -469.555293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.555293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.653546 (E_RNA) where: Base-Base interactions energy: -346.112 where: short stacking energy: -128.756 Base-Backbone interact. energy: 2.018 local terms energy: -127.559043 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -588.202945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523828 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.000 local terms energy: -172.510015 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -50.391 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: 151 Temperature: 0.950000 Total energy: -582.165060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244906 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.001 local terms energy: -154.169810 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.897 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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -579.392415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.803783 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.001 local terms energy: -173.009171 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -50.353 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: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -569.409405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.719646 (E_RNA) where: Base-Base interactions energy: -413.230 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.012 local terms energy: -156.477341 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -561.384476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.384476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548679 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.002 local terms energy: -150.224973 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -557.149021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.149021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618297 (E_RNA) where: Base-Base interactions energy: -406.592 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.001 local terms energy: -151.025850 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -542.350917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.350917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.696600 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.001 local terms energy: -142.476616 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -530.768873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.768873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.272232 (E_RNA) where: Base-Base interactions energy: -388.437 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.016 local terms energy: -142.819139 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -43.956 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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -520.271155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.271155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.987547 (E_RNA) where: Base-Base interactions energy: -380.025 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.269 local terms energy: -144.289427 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -473.481240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.303954 (E_RNA) where: Base-Base interactions energy: -345.428 where: short stacking energy: -135.602 Base-Backbone interact. energy: 4.248 local terms energy: -134.124921 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -37.981 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -585.669287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.809846 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.002 local terms energy: -157.492330 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -52.822 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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -581.721112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914234 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.041 local terms energy: -173.904664 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -571.668446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.668446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041975 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.001 local terms energy: -158.686268 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -51.087 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -568.160930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.160930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.825477 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.004 local terms energy: -163.419433 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -564.773385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.773385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207660 (E_RNA) where: Base-Base interactions energy: -398.385 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.292 local terms energy: -166.530415 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -551.295851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.295851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.761315 (E_RNA) where: Base-Base interactions energy: -398.402 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.785 local terms energy: -152.573825 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -547.353374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.772852 (E_RNA) where: Base-Base interactions energy: -396.930 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.005 local terms energy: -150.838181 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.417 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: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -536.734874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.734874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.728363 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.002 local terms energy: -145.765443 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -528.264072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.264072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.747882 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.013 local terms energy: -146.459582 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -470.352469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.352469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.219806 (E_RNA) where: Base-Base interactions energy: -331.197 where: short stacking energy: -126.947 Base-Backbone interact. energy: 0.945 local terms energy: -141.967807 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -40.080 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -587.199259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.199259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458328 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.001 local terms energy: -171.719419 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -577.291569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.448216 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.001 local terms energy: -157.667375 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -50.827 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -575.175288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.175288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.953371 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.253 local terms energy: -162.295267 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -569.852002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.852002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.166355 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.123 local terms energy: -156.840562 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.513 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: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -558.527494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.527494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.153991 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.007 local terms energy: -155.741029 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.832 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: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -554.626870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.626870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.881231 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.001 local terms energy: -150.934811 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -530.952126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.952126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.098098 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -158.068 Base-Backbone interact. energy: 0.285 local terms energy: -130.685043 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -44.654 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -534.321744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.321744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.478325 (E_RNA) where: Base-Base interactions energy: -398.921 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.007 local terms energy: -135.549999 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -49.276 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -525.204581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.204581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.990098 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.001 local terms energy: -136.710014 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -46.972 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: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -466.569359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.569359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.623540 (E_RNA) where: Base-Base interactions energy: -345.728 where: short stacking energy: -127.422 Base-Backbone interact. energy: 5.635 local terms energy: -127.530778 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 1.054 (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: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -584.383365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.383365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.862976 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.302228 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -582.610043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.887608 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.331 local terms energy: -159.781657 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -52.166 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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -574.941160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.941160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.601863 (E_RNA) where: Base-Base interactions energy: -413.328 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.042 local terms energy: -162.231908 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -47.777 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: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -567.487036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.487036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620206 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.001 local terms energy: -161.019633 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.735 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: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -556.075824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.075824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.578909 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.012 local terms energy: -149.633137 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.980 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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -551.806058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.806058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427970 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.292 local terms energy: -147.809578 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -551.495842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.495842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.963010 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.003 local terms energy: -151.791725 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -531.600907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.600907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.154196 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.003 local terms energy: -136.323741 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -45.619 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: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -523.283293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.283293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.954094 (E_RNA) where: Base-Base interactions energy: -394.971 where: short stacking energy: -150.176 Base-Backbone interact. energy: 0.314 local terms energy: -129.296587 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -465.914370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.914370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.587338 (E_RNA) where: Base-Base interactions energy: -345.166 where: short stacking energy: -127.470 Base-Backbone interact. energy: 0.343 local terms energy: -123.764642 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -582.377114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607189 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.003 local terms energy: -162.314219 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -576.972239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.592974 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.018 local terms energy: -164.195714 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.775 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: 155 Temperature: 1.000000 Total energy: -575.607242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.607242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764594 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.000 local terms energy: -156.647472 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -568.258947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.258947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.440101 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -148.776 Base-Backbone interact. energy: -0.001 local terms energy: -163.746693 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -555.745206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.745206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.016721 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.005 local terms energy: -142.294815 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -559.843793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.325913 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.124 local terms energy: -153.945378 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -546.771046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.771046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729037 (E_RNA) where: Base-Base interactions energy: -398.890 where: short stacking energy: -148.040 Base-Backbone interact. energy: 0.154 local terms energy: -148.993090 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -540.621967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.621967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.691086 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -156.524 Base-Backbone interact. energy: 0.292 local terms energy: -136.733257 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -48.339 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -522.810841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.810841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487395 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.003 local terms energy: -137.949831 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -475.586696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.586696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.484512 (E_RNA) where: Base-Base interactions energy: -361.928 where: short stacking energy: -133.049 Base-Backbone interact. energy: 3.507 local terms energy: -118.062992 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -579.537034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.537034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.971484 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.003 local terms energy: -160.319176 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -579.082830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432681 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.001 local terms energy: -164.341590 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -574.807688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.807688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.970868 (E_RNA) where: Base-Base interactions energy: -406.608 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.000 local terms energy: -168.362918 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -565.221065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838025 (E_RNA) where: Base-Base interactions energy: -408.365 where: short stacking energy: -158.610 Base-Backbone interact. energy: 0.000 local terms energy: -157.551565 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -567.360875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.360875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.882154 (E_RNA) where: Base-Base interactions energy: -407.442 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.041 local terms energy: -160.398703 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -544.282208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.282208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.864188 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.012 local terms energy: -143.569135 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -47.137 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -552.180232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.657245 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.001 local terms energy: -156.176013 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -542.527292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.527292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.855663 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -154.568 Base-Backbone interact. energy: 1.265 local terms energy: -141.961718 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -528.206011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.206011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.488209 (E_RNA) where: Base-Base interactions energy: -395.512 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.240 local terms energy: -132.736406 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -47.145 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: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -490.777399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.777399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.386517 (E_RNA) where: Base-Base interactions energy: -369.322 where: short stacking energy: -132.486 Base-Backbone interact. energy: -0.508 local terms energy: -121.556672 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -39.353 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -581.695479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322406 (E_RNA) where: Base-Base interactions energy: -414.008 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.004 local terms energy: -168.309618 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -575.129372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.129372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356714 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.001 local terms energy: -167.846147 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -569.328590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.519256 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.002 local terms energy: -154.483979 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -51.469 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: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -564.547983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.547983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.819614 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.000 local terms energy: -161.018329 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.963 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: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -553.571179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.571179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.295337 (E_RNA) where: Base-Base interactions energy: -395.846 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.001 local terms energy: -158.448616 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -50.008 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: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -549.552317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.552317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.418813 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.002 local terms energy: -150.497054 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -558.295732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.902828 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.002 local terms energy: -156.660128 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -527.056653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.056653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.388548 (E_RNA) where: Base-Base interactions energy: -386.900 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.001 local terms energy: -140.657754 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.332 (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: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -522.609659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.609659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.300543 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.004 local terms energy: -138.744680 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -449.561029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.561029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.558649 (E_RNA) where: Base-Base interactions energy: -327.594 where: short stacking energy: -111.335 Base-Backbone interact. energy: 0.381 local terms energy: -126.345609 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -581.908290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.908290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.391391 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.281 local terms energy: -166.297007 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -571.421377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.421377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834236 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.002 local terms energy: -157.450390 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -571.134111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.134111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370157 (E_RNA) where: Base-Base interactions energy: -412.672 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.002 local terms energy: -158.696297 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -556.271462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.271462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.938172 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.239 local terms energy: -148.734275 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -572.649090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881407 (E_RNA) where: Base-Base interactions energy: -412.195 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.127 local terms energy: -160.559463 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -549.884837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.884837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407251 (E_RNA) where: Base-Base interactions energy: -399.944 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.008 local terms energy: -150.454541 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -544.878153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.878153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.216551 (E_RNA) where: Base-Base interactions energy: -398.818 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.001 local terms energy: -146.397653 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -523.238198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.238198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.451728 (E_RNA) where: Base-Base interactions energy: -384.325 where: short stacking energy: -143.649 Base-Backbone interact. energy: -0.005 local terms energy: -139.122201 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -526.781284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.781284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.244934 (E_RNA) where: Base-Base interactions energy: -387.261 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.239 local terms energy: -139.745891 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -478.815903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.815903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.179910 (E_RNA) where: Base-Base interactions energy: -358.422 where: short stacking energy: -133.701 Base-Backbone interact. energy: -0.608 local terms energy: -121.149634 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -582.744352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.744352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.983703 (E_RNA) where: Base-Base interactions energy: -416.265 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.001 local terms energy: -166.717758 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -578.778239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.778239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.013008 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.001 local terms energy: -163.833152 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -583.792877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.792877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.405860 (E_RNA) where: Base-Base interactions energy: -413.933 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.001 local terms energy: -170.471689 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -562.355944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.355944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662957 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.001 local terms energy: -162.321784 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -50.639 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -562.979741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.979741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.223120 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.004 local terms energy: -159.874129 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.349 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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -541.467952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.467952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.039748 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.001 local terms energy: -147.106131 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -537.792234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.792234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.303167 (E_RNA) where: Base-Base interactions energy: -392.945 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.023 local terms energy: -145.335680 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -549.471427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.942095 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.320 local terms energy: -150.938584 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -531.424968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.424968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.746324 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -150.339 Base-Backbone interact. energy: -0.005 local terms energy: -135.932658 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -49.060 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: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -452.063559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.063559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.872941 (E_RNA) where: Base-Base interactions energy: -331.039 where: short stacking energy: -118.402 Base-Backbone interact. energy: -0.510 local terms energy: -121.323948 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.520 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -582.868976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.003371 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.171 local terms energy: -159.276638 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -577.333491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.333491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.374533 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.002 local terms energy: -158.245239 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -580.033047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.033047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298729 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.163 local terms energy: -158.023434 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -564.969312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.969312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082927 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.636 local terms energy: -162.155069 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -555.657761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.657761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.132916 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.002 local terms energy: -147.035999 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -549.238517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.238517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.918765 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.167 local terms energy: -148.603322 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -548.413770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.413770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.552917 (E_RNA) where: Base-Base interactions energy: -400.425 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.001 local terms energy: -149.127463 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -47.367 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -534.898875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.385984 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.000 local terms energy: -135.650313 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -521.632037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.632037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.534745 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.002 local terms energy: -130.942448 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -460.028432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.028432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641566 (E_RNA) where: Base-Base interactions energy: -348.294 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.826 local terms energy: -111.521728 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -582.901511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.250805 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.002 local terms energy: -162.192234 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -567.530768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.669562 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.001 local terms energy: -150.808661 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -574.630851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851786 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.008 local terms energy: -153.047839 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -559.414514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.414514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.259926 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.002 local terms energy: -159.188354 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.568 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: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -565.848468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.848468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.170339 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.001 local terms energy: -147.680806 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -50.126 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -546.634601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.634601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.768052 (E_RNA) where: Base-Base interactions energy: -393.975 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.002 local terms energy: -152.790832 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -540.955242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.955242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.162986 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.031 local terms energy: -134.050199 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -47.460 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -556.980122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.980122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.388804 (E_RNA) where: Base-Base interactions energy: -416.536 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.000 local terms energy: -140.852182 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -512.314693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.314693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.786530 (E_RNA) where: Base-Base interactions energy: -381.005 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.005 local terms energy: -133.154534 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -457.327973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.327973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.783919 (E_RNA) where: Base-Base interactions energy: -349.160 where: short stacking energy: -119.823 Base-Backbone interact. energy: -0.500 local terms energy: -110.124245 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -578.831748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.831748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987145 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.001 local terms energy: -162.173684 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.758 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -568.991083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297742 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.055 local terms energy: -157.679675 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -50.171 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -576.265675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761278 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.001 local terms energy: -161.735882 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -569.798582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.071453 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.042 local terms energy: -159.539731 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -562.253951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.253951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463111 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.002 local terms energy: -156.607964 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -49.833 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -551.898834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.898834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.544637 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.018 local terms energy: -157.735946 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -544.850105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.850105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.275512 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.003 local terms energy: -148.760918 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -50.294 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: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -522.697783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.697783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.370558 (E_RNA) where: Base-Base interactions energy: -374.088 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.070 local terms energy: -149.212856 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -45.820 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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -532.912587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.912587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.510496 (E_RNA) where: Base-Base interactions energy: -387.729 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.001 local terms energy: -145.781101 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -47.010 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -473.431102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.431102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.394772 (E_RNA) where: Base-Base interactions energy: -346.478 where: short stacking energy: -121.490 Base-Backbone interact. energy: -0.506 local terms energy: -129.410506 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -39.405 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: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -579.150035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.150035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315129 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.002 local terms energy: -157.088962 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -48.334 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -577.423804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.423804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.038635 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.001 local terms energy: -159.482771 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -570.892828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.892828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.271330 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.000 local terms energy: -163.367502 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -49.506 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: 163 Temperature: 1.050000 Total energy: -563.512011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375341 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.222 local terms energy: -153.488849 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -51.003 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: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -551.918352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.918352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.333538 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.021 local terms energy: -153.946899 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -551.922755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.922755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.848355 (E_RNA) where: Base-Base interactions energy: -398.085 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.000 local terms energy: -154.763170 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.078 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: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -548.254533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.254533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.572823 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.003 local terms energy: -147.724118 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -542.993403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.993403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.371687 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.026 local terms energy: -147.494424 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.286 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: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -521.211659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.211659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.347931 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.133 local terms energy: -127.223257 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -457.503895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.503895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.460871 (E_RNA) where: Base-Base interactions energy: -332.642 where: short stacking energy: -129.735 Base-Backbone interact. energy: 1.479 local terms energy: -132.298459 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 5.957 (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: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -583.975905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.975905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.370791 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.003 local terms energy: -165.637803 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -577.706489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.706489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.514399 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.150 local terms energy: -159.897732 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.931 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -570.161687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303033 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.075 local terms energy: -159.128853 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.048 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -570.263725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.263725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583573 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.000 local terms energy: -153.874760 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -556.306222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.744226 (E_RNA) where: Base-Base interactions energy: -414.102 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.003 local terms energy: -143.222869 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -550.276594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.652833 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.122 local terms energy: -147.732782 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -536.849735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.849735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.461986 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -151.872 Base-Backbone interact. energy: -0.015 local terms energy: -142.543678 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -48.369 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -540.706223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.706223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.019452 (E_RNA) where: Base-Base interactions energy: -398.432 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.001 local terms energy: -142.586705 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -524.725066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.725066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.628808 (E_RNA) where: Base-Base interactions energy: -381.182 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.592 local terms energy: -143.854412 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -47.790 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: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -451.503213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.503213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.984805 (E_RNA) where: Base-Base interactions energy: -333.590 where: short stacking energy: -119.243 Base-Backbone interact. energy: -0.800 local terms energy: -118.594987 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 1.482 (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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -581.505543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.505543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.659741 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.001 local terms energy: -162.742699 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -568.985985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.276345 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.006 local terms energy: -159.024550 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.097 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -565.224544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.224544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.437785 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.002 local terms energy: -147.147207 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -46.487 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: 165 Temperature: 1.050000 Total energy: -569.322460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.961812 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.122 local terms energy: -156.546291 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -554.966628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.966628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.222206 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.002 local terms energy: -149.686198 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -543.116296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023423 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.001 local terms energy: -145.339181 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -47.862 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: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -536.378978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.378978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.165191 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.001 local terms energy: -139.870885 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -47.411 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -539.522549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.522549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.463092 (E_RNA) where: Base-Base interactions energy: -389.440 where: short stacking energy: -148.842 Base-Backbone interact. energy: 0.109 local terms energy: -151.132257 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -527.098568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.098568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.796668 (E_RNA) where: Base-Base interactions energy: -389.281 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.002 local terms energy: -138.513436 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -50.402 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: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -460.908083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.908083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.971615 (E_RNA) where: Base-Base interactions energy: -340.431 where: short stacking energy: -132.924 Base-Backbone interact. energy: 0.097 local terms energy: -125.638052 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 5.064 (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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -600.732896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.056512 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.000 local terms energy: -173.843218 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -573.184445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.184445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.272513 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.002 local terms energy: -156.879256 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -572.953804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.953804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.386623 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.282 local terms energy: -153.643151 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -47.996 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -564.988960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337447 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.002 local terms energy: -160.806237 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -550.655989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.655989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.763630 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.001 local terms energy: -144.259994 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -556.607874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.016082 (E_RNA) where: Base-Base interactions energy: -402.946 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.001 local terms energy: -154.069836 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -539.952692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.952692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.107728 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.004 local terms energy: -148.601314 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -49.019 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: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -529.509909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.509909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.698893 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.338 local terms energy: -128.499634 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -46.312 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: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -526.089795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.089795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.749042 (E_RNA) where: Base-Base interactions energy: -384.571 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.002 local terms energy: -142.175813 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -46.884 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -457.091567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.091567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.563996 (E_RNA) where: Base-Base interactions energy: -335.679 where: short stacking energy: -126.392 Base-Backbone interact. energy: 2.554 local terms energy: -125.439009 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -35.838 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: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -588.589177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.589177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966971 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.002 local terms energy: -166.229135 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -575.485295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.485295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.726362 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.003 local terms energy: -155.845526 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -572.901217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.123363 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.241 local terms energy: -156.798973 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -562.888858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.888858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.112179 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.016 local terms energy: -152.412798 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -570.754889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892844 (E_RNA) where: Base-Base interactions energy: -415.812 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.001 local terms energy: -155.079672 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -50.487 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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -546.995605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.995605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.127507 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.007 local terms energy: -146.529421 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.254 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -547.432548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.432548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.824144 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.009 local terms energy: -153.037423 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -547.247564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.247564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.448100 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.001 local terms energy: -146.799287 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -512.955224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.955224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.313743 (E_RNA) where: Base-Base interactions energy: -389.453 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.001 local terms energy: -123.859524 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -464.336671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.336671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.123110 (E_RNA) where: Base-Base interactions energy: -348.699 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.536 local terms energy: -119.887727 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -577.396254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540170 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.002 local terms energy: -162.545775 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -574.516722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.516722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.923679 (E_RNA) where: Base-Base interactions energy: -423.466 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.002 local terms energy: -152.249864 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.407 (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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -564.647591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.647591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825675 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.150 local terms energy: -156.684748 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -561.596553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738261 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.041 local terms energy: -153.368868 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -558.136654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.136654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.522516 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.041 local terms energy: -158.381010 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -543.691708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.691708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.132014 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.048 local terms energy: -148.390256 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -46.583 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -536.280664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.280664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.855535 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.013 local terms energy: -145.402107 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -527.698244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.698244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.173931 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -140.033 Base-Backbone interact. energy: -0.001 local terms energy: -146.395995 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -521.552469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.552469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.774630 (E_RNA) where: Base-Base interactions energy: -374.786 where: short stacking energy: -144.164 Base-Backbone interact. energy: -0.004 local terms energy: -147.984754 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -464.692735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.692735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.467328 (E_RNA) where: Base-Base interactions energy: -356.443 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.714 local terms energy: -108.310374 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -38.083 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -586.985382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.985382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.165246 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.122 local terms energy: -163.381718 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -578.039498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.039498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.462363 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.002 local terms energy: -158.873875 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -51.174 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -572.611589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.611589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917504 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.001 local terms energy: -155.124458 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -579.201329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.201329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.392393 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.011 local terms energy: -155.861916 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -546.667308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.667308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402665 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.015 local terms energy: -148.979994 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -553.887676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.887676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328945 (E_RNA) where: Base-Base interactions energy: -399.508 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.123 local terms energy: -154.698255 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -530.140273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.140273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.806683 (E_RNA) where: Base-Base interactions energy: -383.008 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.037 local terms energy: -147.986757 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -524.259860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.699144 (E_RNA) where: Base-Base interactions energy: -385.975 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.001 local terms energy: -141.723025 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -518.448453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.448453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873555 (E_RNA) where: Base-Base interactions energy: -383.460 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.006 local terms energy: -135.407781 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -463.214084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.214084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.171842 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -133.879 Base-Backbone interact. energy: 0.888 local terms energy: -112.181658 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -37.207 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: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -588.416117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.416117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.078035 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.000 local terms energy: -170.315256 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -51.440 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: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -578.283895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.283895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.472489 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.001 local terms energy: -161.504526 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.116 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -567.955824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.955824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.235555 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.000 local terms energy: -158.446828 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -562.155464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.820461 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.001 local terms energy: -145.785361 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -559.146129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.146129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.543365 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.245 local terms energy: -144.253376 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -550.102678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.511674 (E_RNA) where: Base-Base interactions energy: -398.522 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.874 local terms energy: -151.114807 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -47.207 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: 170 Temperature: 1.200000 Total energy: -541.859654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.859654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.383396 (E_RNA) where: Base-Base interactions energy: -388.505 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.001 local terms energy: -153.877709 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -47.824 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -528.289484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.289484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.031382 (E_RNA) where: Base-Base interactions energy: -397.324 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.126 local terms energy: -131.581222 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -526.069237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.069237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.709289 (E_RNA) where: Base-Base interactions energy: -389.567 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.043 local terms energy: -137.099781 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.263 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -486.882366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.882366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.743147 (E_RNA) where: Base-Base interactions energy: -357.416 where: short stacking energy: -136.168 Base-Backbone interact. energy: 0.098 local terms energy: -131.425860 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -583.721053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.721053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.777586 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.001 local terms energy: -166.679018 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -584.004047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.004047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.349129 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.003 local terms energy: -162.191742 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -566.771940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.771940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.272157 (E_RNA) where: Base-Base interactions energy: -410.723 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.003 local terms energy: -156.546027 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.602 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: 171 Temperature: 1.050000 Total energy: -560.185601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.185601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.465721 (E_RNA) where: Base-Base interactions energy: -404.836 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.576 local terms energy: -155.053163 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -558.534661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.760533 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.005 local terms energy: -150.825036 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -532.857145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.857145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.532799 (E_RNA) where: Base-Base interactions energy: -390.654 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.017 local terms energy: -142.860992 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -48.205 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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -553.429106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.429106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.082923 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.001 local terms energy: -159.153664 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -535.875356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.875356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.290668 (E_RNA) where: Base-Base interactions energy: -390.668 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.291 local terms energy: -145.331534 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -519.718646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.718646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.147261 (E_RNA) where: Base-Base interactions energy: -388.406 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.005 local terms energy: -132.736475 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -47.165 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: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -472.578064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.578064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.043175 (E_RNA) where: Base-Base interactions energy: -348.386 where: short stacking energy: -132.970 Base-Backbone interact. energy: 0.661 local terms energy: -126.318058 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -590.786272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.956554 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.005 local terms energy: -167.248447 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -581.560010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.560010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.772775 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.007 local terms energy: -167.230724 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -578.860298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.860298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.189827 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.002 local terms energy: -165.254677 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -578.440702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637954 (E_RNA) where: Base-Base interactions energy: -413.367 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.000 local terms energy: -165.270316 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -48.446 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -552.577364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.577364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671730 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -152.012 Base-Backbone interact. energy: 0.774 local terms energy: -145.875461 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -45.284 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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -555.063454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.063454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468657 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.002 local terms energy: -145.546777 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -542.042589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.042589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.333903 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.003 local terms energy: -149.155264 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -535.257384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.257384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.214088 (E_RNA) where: Base-Base interactions energy: -390.624 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.001 local terms energy: -145.589224 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -47.409 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -522.371978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.371978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.552613 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.008 local terms energy: -138.201907 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -484.522940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.522940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.319710 (E_RNA) where: Base-Base interactions energy: -366.499 where: short stacking energy: -132.586 Base-Backbone interact. energy: -1.019 local terms energy: -118.802601 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 1.797 (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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -588.375897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.375897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492644 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.321 local terms energy: -167.684373 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -583.615490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.615490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171162 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.046 local terms energy: -163.717255 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.343 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: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -570.553348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.553348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.129527 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.042 local terms energy: -159.387199 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.576 (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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -574.826967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882968 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -161.222 Base-Backbone interact. energy: 0.683 local terms energy: -161.350516 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -559.150898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.150898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.556623 (E_RNA) where: Base-Base interactions energy: -402.855 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.000 local terms energy: -156.701450 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -49.275 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: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -560.593389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.593389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068297 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.560 local terms energy: -154.975877 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.829 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -565.208517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.208517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.641599 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.000 local terms energy: -153.909818 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -536.627660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.627660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.794248 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.003 local terms energy: -151.718654 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -535.572056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.572056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.485783 (E_RNA) where: Base-Base interactions energy: -390.513 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.045 local terms energy: -145.928390 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -470.906909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.906909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.786318 (E_RNA) where: Base-Base interactions energy: -352.843 where: short stacking energy: -131.030 Base-Backbone interact. energy: 2.508 local terms energy: -121.451427 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -574.717070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.148289 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -160.766 Base-Backbone interact. energy: 0.299 local terms energy: -160.654256 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -47.430 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -581.451404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808014 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -163.181151 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -51.499 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -579.626319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.781468 (E_RNA) where: Base-Base interactions energy: -418.355 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.001 local terms energy: -161.424670 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -566.960076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099414 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.006 local terms energy: -161.513957 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -565.169490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.169490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.248863 (E_RNA) where: Base-Base interactions energy: -421.488 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.003 local terms energy: -143.757836 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -48.762 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -554.042005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715208 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.211 local terms energy: -152.936684 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -52.220 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -539.601151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.601151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.097072 (E_RNA) where: Base-Base interactions energy: -403.195 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.001 local terms energy: -136.901054 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -529.791829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.791829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.221184 (E_RNA) where: Base-Base interactions energy: -394.122 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.002 local terms energy: -136.097212 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -528.932903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.932903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.579620 (E_RNA) where: Base-Base interactions energy: -379.498 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.026 local terms energy: -150.055814 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -490.205962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.205962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.447045 (E_RNA) where: Base-Base interactions energy: -360.428 where: short stacking energy: -135.277 Base-Backbone interact. energy: 0.738 local terms energy: -131.757508 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -574.429984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.429984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851100 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.290 local terms energy: -158.475483 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -577.899898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.899898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.376329 (E_RNA) where: Base-Base interactions energy: -414.980 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.000 local terms energy: -163.396257 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -575.027491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.027491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519018 (E_RNA) where: Base-Base interactions energy: -418.164 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.018 local terms energy: -157.337150 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -48.782 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: 175 Temperature: 1.050000 Total energy: -560.130243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.207863 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.001 local terms energy: -147.656503 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -550.527135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.280288 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.129 local terms energy: -155.099643 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -548.108808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328892 (E_RNA) where: Base-Base interactions energy: -410.674 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.034 local terms energy: -137.620999 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -530.706968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.706968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.460708 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.146 local terms energy: -139.705373 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -47.211 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: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -536.630474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.630474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.935976 (E_RNA) where: Base-Base interactions energy: -387.092 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.007 local terms energy: -149.836234 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.438 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: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -530.825276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.825276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.195317 (E_RNA) where: Base-Base interactions energy: -389.372 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.017 local terms energy: -141.805923 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -499.851625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.851625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.229945 (E_RNA) where: Base-Base interactions energy: -372.600 where: short stacking energy: -136.027 Base-Backbone interact. energy: 4.136 local terms energy: -131.765560 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -39.933 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -580.274442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.274442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212200 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.019 local terms energy: -158.070530 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 1.938 (S_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: 176 Temperature: 0.950000 Total energy: -577.751709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.751709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.060876 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.276 local terms energy: -157.452345 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.965 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -576.953557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.399560 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.002 local terms energy: -159.252554 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -564.023149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.555948 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.002 local terms energy: -154.197454 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -559.764372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.764372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.001734 (E_RNA) where: Base-Base interactions energy: -405.020 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.334 local terms energy: -154.647854 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -49.271 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: 176 Temperature: 1.150000 Total energy: -549.982584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.982584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365573 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.283 local terms energy: -150.128763 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -531.265773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.265773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.586198 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -151.377 Base-Backbone interact. energy: -0.002 local terms energy: -137.744792 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -524.538911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.538911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.289728 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.002 local terms energy: -141.826771 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -47.717 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: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -526.276123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.276123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.531826 (E_RNA) where: Base-Base interactions energy: -391.119 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.322 local terms energy: -135.091089 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -44.681 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -488.748302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.748302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.581516 (E_RNA) where: Base-Base interactions energy: -357.852 where: short stacking energy: -132.746 Base-Backbone interact. energy: 4.890 local terms energy: -136.619666 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -575.888880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461277 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -160.698 Base-Backbone interact. energy: 1.376 local terms energy: -161.565828 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -49.288 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -578.313417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460067 (E_RNA) where: Base-Base interactions energy: -414.800 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.001 local terms energy: -164.419748 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -569.669461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.074590 (E_RNA) where: Base-Base interactions energy: -414.473 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.021 local terms energy: -155.580984 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.166 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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -560.559508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.559508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.986906 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.011 local terms energy: -146.357197 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.501 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -555.925266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.925266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244571 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.005 local terms energy: -149.237885 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -546.813127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.813127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.554274 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.001 local terms energy: -153.293378 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -543.397935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.397935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.571432 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.001 local terms energy: -146.869081 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -46.546 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -530.414731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.414731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.262084 (E_RNA) where: Base-Base interactions energy: -394.095 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.073 local terms energy: -137.093760 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -515.196501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.196501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.956763 (E_RNA) where: Base-Base interactions energy: -377.267 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.102 local terms energy: -139.588162 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -491.531329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.531329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.762659 (E_RNA) where: Base-Base interactions energy: -368.982 where: short stacking energy: -139.158 Base-Backbone interact. energy: -0.857 local terms energy: -123.922880 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 2.231 (S_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: 178 Temperature: 0.900000 Total energy: -582.975318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.314688 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.001 local terms energy: -165.919683 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -567.533429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431727 (E_RNA) where: Base-Base interactions energy: -412.029 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.284 local terms energy: -156.118413 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -45.075 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: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -574.709981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.709981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843321 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.000 local terms energy: -152.421134 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -564.758393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.758393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.283278 (E_RNA) where: Base-Base interactions energy: -412.571 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.005 local terms energy: -152.707159 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -554.978806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.978806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.134525 (E_RNA) where: Base-Base interactions energy: -419.230 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.001 local terms energy: -135.969141 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -563.804820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.804820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.064593 (E_RNA) where: Base-Base interactions energy: -411.213 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.002 local terms energy: -152.849307 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -544.147409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.147409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.337616 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -148.638 Base-Backbone interact. energy: 0.355 local terms energy: -148.332983 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -535.967510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.967510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.167510 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.243 local terms energy: -131.427518 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -530.253104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.253104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.814190 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.012 local terms energy: -144.897951 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -484.588161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.588161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.459883 (E_RNA) where: Base-Base interactions energy: -353.370 where: short stacking energy: -133.505 Base-Backbone interact. energy: -0.527 local terms energy: -131.563345 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -588.397610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.744548 (E_RNA) where: Base-Base interactions energy: -424.101 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.001 local terms energy: -165.246498 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -575.685721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113636 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.158 local terms energy: -162.275554 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -49.286 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: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -568.685771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.685771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.115557 (E_RNA) where: Base-Base interactions energy: -415.115 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.043 local terms energy: -153.957983 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -568.694637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.921313 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.000 local terms energy: -158.503671 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -560.600258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.600258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855017 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.005 local terms energy: -154.014396 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -549.301132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.921701 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.520 local terms energy: -144.750632 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.082 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: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -560.608244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.061737 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.002 local terms energy: -158.370818 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -540.211381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.374600 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.004 local terms energy: -138.880972 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -537.921801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.921801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691503 (E_RNA) where: Base-Base interactions energy: -394.901 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.289 local terms energy: -143.501674 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -478.797266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.797266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.377494 (E_RNA) where: Base-Base interactions energy: -355.741 where: short stacking energy: -132.769 Base-Backbone interact. energy: 0.320 local terms energy: -123.956015 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -588.782271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.782271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224556 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.001 local terms energy: -170.045781 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -565.400594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.765057 (E_RNA) where: Base-Base interactions energy: -403.780 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.042 local terms energy: -161.942925 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -565.253570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632996 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.004 local terms energy: -152.991359 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -561.100274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.100274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.152113 (E_RNA) where: Base-Base interactions energy: -405.213 where: short stacking energy: -152.857 Base-Backbone interact. energy: 1.424 local terms energy: -157.363432 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -561.521754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.521754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.233546 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.002 local terms energy: -153.339033 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -545.556840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.556840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068270 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -147.564 Base-Backbone interact. energy: -0.016 local terms energy: -155.452021 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -542.255949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.255949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.240394 (E_RNA) where: Base-Base interactions energy: -403.867 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.002 local terms energy: -139.371670 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -527.031545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.031545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.525250 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.003 local terms energy: -136.297427 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -536.162582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.162582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.044788 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.047 local terms energy: -146.108772 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -484.193745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.193745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.633404 (E_RNA) where: Base-Base interactions energy: -363.359 where: short stacking energy: -133.067 Base-Backbone interact. energy: 0.627 local terms energy: -123.901693 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 2.440 (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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -586.188224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.188224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.409396 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.000 local terms energy: -163.406579 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -572.044893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.637841 (E_RNA) where: Base-Base interactions energy: -412.770 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.122 local terms energy: -159.747039 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -561.932759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.932759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.528811 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -162.906 Base-Backbone interact. energy: 0.246 local terms energy: -150.269493 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -47.412 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: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -569.953949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303643 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.001 local terms energy: -159.101585 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -561.808302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.320945 (E_RNA) where: Base-Base interactions energy: -412.421 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.002 local terms energy: -149.897979 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -550.316932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.316932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759596 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.219 local terms energy: -153.972025 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -557.640539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.640539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.828273 (E_RNA) where: Base-Base interactions energy: -397.162 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.123 local terms energy: -160.543626 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -525.369555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.369555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.073812 (E_RNA) where: Base-Base interactions energy: -388.822 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.303 local terms energy: -137.386992 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -523.591137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.591137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.889604 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.004 local terms energy: -126.525048 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -472.819624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.819624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.103476 (E_RNA) where: Base-Base interactions energy: -348.136 where: short stacking energy: -122.665 Base-Backbone interact. energy: 0.548 local terms energy: -127.515641 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -584.777543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.777543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.909141 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.000 local terms energy: -166.559679 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -45.859 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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -578.297755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622121 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.003 local terms energy: -166.271502 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -567.615872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973072 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.582 local terms energy: -153.059523 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -48.058 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -561.321466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.321466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.717581 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.018 local terms energy: -151.203006 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -556.856457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.856457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372244 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.001 local terms energy: -149.768194 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -558.234442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.234442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057596 (E_RNA) where: Base-Base interactions energy: -406.948 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.001 local terms energy: -152.108796 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -544.147123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.147123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694601 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.273 local terms energy: -151.334465 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.310 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -529.773344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.773344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.332108 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.042 local terms energy: -132.900888 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -519.910026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.910026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.379434 (E_RNA) where: Base-Base interactions energy: -381.205 where: short stacking energy: -137.706 Base-Backbone interact. energy: -0.293 local terms energy: -138.881208 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -493.233687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.233687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.562854 (E_RNA) where: Base-Base interactions energy: -369.640 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.468 local terms energy: -123.454507 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -38.878 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: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -588.492244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712814 (E_RNA) where: Base-Base interactions energy: -424.009 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.283 local terms energy: -164.420988 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -52.772 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -566.871595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.871595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.999942 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.001 local terms energy: -155.977418 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -570.958215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.958215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.717293 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.000 local terms energy: -167.625625 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -560.814933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.291089 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.004 local terms energy: -153.411949 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -555.130433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.130433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368187 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.013 local terms energy: -141.912902 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -548.409308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.409308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.637720 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.007 local terms energy: -149.143559 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -546.077395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.077395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.296853 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.002 local terms energy: -149.584077 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -48.069 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: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -535.269248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.269248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.700536 (E_RNA) where: Base-Base interactions energy: -395.507 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.002 local terms energy: -140.191315 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -519.497678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.497678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.641207 (E_RNA) where: Base-Base interactions energy: -386.336 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.089 local terms energy: -133.216229 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -481.136247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.136247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.330215 (E_RNA) where: Base-Base interactions energy: -357.497 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.461 local terms energy: -125.371906 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 2.194 (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: 184 Temperature: 0.900000 Total energy: -577.800696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.800696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055943 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.001 local terms energy: -155.193450 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -580.927508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190353 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.163 local terms energy: -159.944214 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -51.470 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -572.612720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.612720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961981 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.001 local terms energy: -153.825676 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -553.701768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.701768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818047 (E_RNA) where: Base-Base interactions energy: -408.438 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.000 local terms energy: -145.647640 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -553.277421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.277421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.752620 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.001 local terms energy: -151.640329 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -554.469020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.469020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017350 (E_RNA) where: Base-Base interactions energy: -404.769 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.002 local terms energy: -150.245939 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -49.082 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -544.651556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.651556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.638184 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -147.929 Base-Backbone interact. energy: -0.002 local terms energy: -151.958383 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -535.869964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.869964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.122771 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -143.244 Base-Backbone interact. energy: -0.003 local terms energy: -146.735326 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -488.304215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.304215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.624757 (E_RNA) where: Base-Base interactions energy: -364.672 where: short stacking energy: -138.666 Base-Backbone interact. energy: -0.002 local terms energy: -127.991898 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -461.411944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.411944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.274438 (E_RNA) where: Base-Base interactions energy: -346.096 where: short stacking energy: -133.425 Base-Backbone interact. energy: -0.079 local terms energy: -117.099152 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -39.178 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -569.299061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.299061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.601494 (E_RNA) where: Base-Base interactions energy: -419.535 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.002 local terms energy: -150.065456 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.349 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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -586.466914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.466914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.087350 (E_RNA) where: Base-Base interactions energy: -417.528 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.001 local terms energy: -169.558265 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -583.998186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191766 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.003 local terms energy: -167.816681 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.552 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: 185 Temperature: 1.050000 Total energy: -565.581128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.581128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.711548 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.001 local terms energy: -153.277365 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.263 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: 185 Temperature: 1.100000 Total energy: -546.725926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.725926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452878 (E_RNA) where: Base-Base interactions energy: -396.414 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.241 local terms energy: -150.797904 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -47.103 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: 185 Temperature: 1.150000 Total energy: -550.412271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040009 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.001 local terms energy: -145.559156 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -536.885831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.885831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.649069 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.001 local terms energy: -147.433111 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -50.173 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: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -534.141727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.141727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.584837 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.047 local terms energy: -136.613132 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -525.456875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.456875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.209276 (E_RNA) where: Base-Base interactions energy: -393.371 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.002 local terms energy: -132.835757 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -476.137859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.137859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.946626 (E_RNA) where: Base-Base interactions energy: -359.955 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.387 local terms energy: -116.604713 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -36.997 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: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -595.591186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.079862 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.000 local terms energy: -164.902878 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -567.719328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.000431 (E_RNA) where: Base-Base interactions energy: -411.055 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.002 local terms energy: -156.943780 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -47.975 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: 186 Temperature: 1.000000 Total energy: -572.810655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340535 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.001 local terms energy: -156.985130 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -561.584876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083129 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.122 local terms energy: -155.472210 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -552.309261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.309261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860336 (E_RNA) where: Base-Base interactions energy: -415.175 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.001 local terms energy: -138.504072 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -550.725838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.725838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.990158 (E_RNA) where: Base-Base interactions energy: -409.454 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.002 local terms energy: -141.534249 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -544.145441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.145441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242262 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.006 local terms energy: -142.441930 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -524.151255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.151255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.679787 (E_RNA) where: Base-Base interactions energy: -388.131 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.046 local terms energy: -136.502781 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -474.714466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.714466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.894893 (E_RNA) where: Base-Base interactions energy: -356.353 where: short stacking energy: -119.100 Base-Backbone interact. energy: -1.244 local terms energy: -120.297252 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -509.634183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.634183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.267393 (E_RNA) where: Base-Base interactions energy: -376.342 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.076 local terms energy: -135.849174 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -44.878 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: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -577.972351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.972351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330541 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.247 local terms energy: -163.895152 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -580.284518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.284518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.682414 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.000 local terms energy: -164.813050 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -49.731 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -560.999058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.999058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328839 (E_RNA) where: Base-Base interactions energy: -408.009 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.003 local terms energy: -153.496034 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -572.971404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.971404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.132153 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.242 local terms energy: -159.794965 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -558.477698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.477698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.728784 (E_RNA) where: Base-Base interactions energy: -408.774 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.003 local terms energy: -149.951447 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -544.872917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.449863 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.005 local terms energy: -140.626743 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -548.564146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.988154 (E_RNA) where: Base-Base interactions energy: -401.809 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.004 local terms energy: -147.175720 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.059 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -483.658993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.658993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.434197 (E_RNA) where: Base-Base interactions energy: -362.351 where: short stacking energy: -128.456 Base-Backbone interact. energy: 2.681 local terms energy: -128.764701 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 4.775 (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: 187 Temperature: 1.300000 Total energy: -523.532854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.532854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.006692 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.190 local terms energy: -132.106737 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -520.889136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.889136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.425805 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -148.345 Base-Backbone interact. energy: -0.001 local terms energy: -132.413235 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -585.572335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803916 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.001 local terms energy: -167.704792 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -50.117 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -575.399116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.751460 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.002 local terms energy: -164.652327 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -573.180965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.180965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.417993 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.001 local terms energy: -157.284880 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -49.730 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: 188 Temperature: 1.050000 Total energy: -556.230668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.230668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614202 (E_RNA) where: Base-Base interactions energy: -404.252 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.020 local terms energy: -152.341623 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -560.463291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.251735 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.422 local terms energy: -161.345832 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -556.696763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.175983 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.214 local terms energy: -147.923815 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -552.106939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.106939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.317113 (E_RNA) where: Base-Base interactions energy: -404.770 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.150 local terms energy: -147.927851 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -490.566937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.566937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.491790 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -129.627 Base-Backbone interact. energy: 0.275 local terms energy: -138.518544 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -38.627 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: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -519.839040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.839040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.283279 (E_RNA) where: Base-Base interactions energy: -377.386 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.489 local terms energy: -142.954187 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -525.745528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.745528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551724 (E_RNA) where: Base-Base interactions energy: -385.970 where: short stacking energy: -145.501 Base-Backbone interact. energy: -0.000 local terms energy: -140.580813 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -581.036843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158271 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.001 local terms energy: -165.917410 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -51.203 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: 189 Temperature: 0.950000 Total energy: -585.173583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.463467 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.000 local terms energy: -168.615993 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -576.550186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.904613 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.001 local terms energy: -159.617473 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.850 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: 189 Temperature: 1.050000 Total energy: -569.564691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.564691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842369 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.003 local terms energy: -159.058957 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -564.695959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.695959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.868683 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.087 local terms energy: -151.280044 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -541.161963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.161963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.358671 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.002 local terms energy: -138.697755 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -532.071662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.071662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.437922 (E_RNA) where: Base-Base interactions energy: -396.843 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.053 local terms energy: -135.541912 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -47.670 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -521.277003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.519388 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.327 local terms energy: -142.763728 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -44.001 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: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -473.906779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.906779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.759470 (E_RNA) where: Base-Base interactions energy: -358.883 where: short stacking energy: -121.437 Base-Backbone interact. energy: 1.834 local terms energy: -119.710607 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -525.913857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.913857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.451018 (E_RNA) where: Base-Base interactions energy: -391.913 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.030 local terms energy: -134.508239 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -580.428087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.428087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085207 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.278 local terms energy: -154.172960 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.079 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: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -579.717963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.073856 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.002 local terms energy: -158.195469 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -579.623573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.623573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805594 (E_RNA) where: Base-Base interactions energy: -411.432 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.000 local terms energy: -168.373726 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -565.828005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.828005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.469177 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.156 local terms energy: -153.093365 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -555.615844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.615844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295676 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.001 local terms energy: -164.405531 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -554.387251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.387251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.495250 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.004 local terms energy: -146.850275 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -46.918 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -537.564029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.564029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.713837 (E_RNA) where: Base-Base interactions energy: -384.645 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.697 local terms energy: -153.371943 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 1.150 (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: 190 Temperature: 1.250000 Total energy: -542.912882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.912882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.269828 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.002 local terms energy: -145.935914 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -530.693343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.693343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205885 (E_RNA) where: Base-Base interactions energy: -390.445 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.129 local terms energy: -140.631911 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -470.748130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.748130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.505278 (E_RNA) where: Base-Base interactions energy: -346.116 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.525 local terms energy: -124.863950 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -584.428533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.428533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.359998 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.002 local terms energy: -170.060507 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -583.787398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.816511 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.003 local terms energy: -164.136974 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -567.648339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.648339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.913274 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.006 local terms energy: -163.175898 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -48.071 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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -564.707750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.707750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.485419 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.002 local terms energy: -160.856781 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -556.308844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.308844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.622312 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.002 local terms energy: -153.650804 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.990 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -552.658785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.658785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.006324 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.002 local terms energy: -135.189566 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.700 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -537.739791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.739791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.188886 (E_RNA) where: Base-Base interactions energy: -396.245 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.222 local terms energy: -141.721411 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -534.125830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.125830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.718504 (E_RNA) where: Base-Base interactions energy: -385.765 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.157 local terms energy: -148.796741 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -525.342329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.342329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.852353 (E_RNA) where: Base-Base interactions energy: -379.612 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.157 local terms energy: -146.083709 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -469.018978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.018978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.738189 (E_RNA) where: Base-Base interactions energy: -362.057 where: short stacking energy: -135.471 Base-Backbone interact. energy: 3.107 local terms energy: -112.788767 where: bonds (distance) C4'-P energy: -9.215 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -36.638 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: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -580.492799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.492799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.789072 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.082 local terms energy: -161.421070 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.362 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -577.850110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.850110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.140843 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.002 local terms energy: -158.559476 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -580.548431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.548431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655088 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.002 local terms energy: -161.935435 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.104 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: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -559.385492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.385492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584696 (E_RNA) where: Base-Base interactions energy: -405.471 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.041 local terms energy: -154.625973 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -554.512912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.512912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.268098 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.002 local terms energy: -153.656637 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -557.167744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.167744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699254 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.013 local terms energy: -156.340603 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -48.957 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -544.150609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.611936 (E_RNA) where: Base-Base interactions energy: -391.097 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.004 local terms energy: -153.510448 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.420 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -530.989841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.989841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.014312 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.001 local terms energy: -138.056632 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -48.162 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: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -474.328672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.328672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.165894 (E_RNA) where: Base-Base interactions energy: -348.730 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.557 local terms energy: -126.879381 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -32.342 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: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -506.698925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.698925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.100035 (E_RNA) where: Base-Base interactions energy: -382.759 where: short stacking energy: -143.513 Base-Backbone interact. energy: -0.001 local terms energy: -124.623345 where: bonds (distance) C4'-P energy: -5.031 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -586.284785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.284785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.730596 (E_RNA) where: Base-Base interactions energy: -417.160 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.003 local terms energy: -169.566899 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.301 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: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -586.683264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908933 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.048 local terms energy: -163.358694 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -576.323929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.323929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.596532 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.746 local terms energy: -159.693044 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -565.632082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.632082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730212 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.004 local terms energy: -145.373705 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -554.674810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.674810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.563494 (E_RNA) where: Base-Base interactions energy: -398.116 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.005 local terms energy: -157.442585 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.199 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: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -551.211112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.211112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645465 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.009 local terms energy: -150.203415 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -540.627856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.202442 (E_RNA) where: Base-Base interactions energy: -402.449 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.001 local terms energy: -138.752706 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -46.877 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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -512.223206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.223206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.877963 (E_RNA) where: Base-Base interactions energy: -384.961 where: short stacking energy: -152.001 Base-Backbone interact. energy: 0.231 local terms energy: -128.148861 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -39.046 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -521.112895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.112895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.563688 (E_RNA) where: Base-Base interactions energy: -392.042 where: short stacking energy: -135.468 Base-Backbone interact. energy: -0.009 local terms energy: -129.512555 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -518.628684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.628684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.567273 (E_RNA) where: Base-Base interactions energy: -378.532 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.050 local terms energy: -143.263886 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -590.621734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.621734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.094385 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.157 local terms energy: -167.191354 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -575.302571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.782988 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.001 local terms energy: -164.106586 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.087 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -566.908232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.222205 (E_RNA) where: Base-Base interactions energy: -405.655 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.006 local terms energy: -161.560755 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.370 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -555.298909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941808 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.239 local terms energy: -147.738422 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.181 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -562.584173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221025 (E_RNA) where: Base-Base interactions energy: -403.668 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.042 local terms energy: -159.511400 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.653 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: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -547.151375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.761547 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.568 local terms energy: -152.793710 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -531.333247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.333247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.639420 (E_RNA) where: Base-Base interactions energy: -384.479 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.044 local terms energy: -147.116461 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -499.002742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.002742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.541842 (E_RNA) where: Base-Base interactions energy: -364.152 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.512 local terms energy: -134.877649 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -39.682 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -516.254666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.254666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.934106 (E_RNA) where: Base-Base interactions energy: -373.319 where: short stacking energy: -136.105 Base-Backbone interact. energy: 0.572 local terms energy: -144.219677 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -506.703511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.703511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.113641 (E_RNA) where: Base-Base interactions energy: -369.936 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.003 local terms energy: -137.175178 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -586.995641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.995641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151705 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.043 local terms energy: -162.206114 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -581.910356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.910356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.994195 (E_RNA) where: Base-Base interactions energy: -416.445 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.002 local terms energy: -165.547270 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.919 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -576.280749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.004096 (E_RNA) where: Base-Base interactions energy: -415.404 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -161.599098 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.867 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: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -566.203286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.203286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.900415 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.000 local terms energy: -149.209192 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -563.189277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.189277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.459054 (E_RNA) where: Base-Base interactions energy: -403.039 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.006 local terms energy: -160.413990 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.163 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -551.946816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.709713 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -151.585 Base-Backbone interact. energy: -0.002 local terms energy: -151.846534 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -536.345388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.345388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.524200 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.006 local terms energy: -133.436349 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -47.504 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -526.836007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.836007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.128509 (E_RNA) where: Base-Base interactions energy: -392.098 where: short stacking energy: -146.735 Base-Backbone interact. energy: 1.455 local terms energy: -137.510064 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.293 (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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -478.400634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.400634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.450910 (E_RNA) where: Base-Base interactions energy: -344.518 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.727 local terms energy: -135.206005 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -514.607750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.607750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.461052 (E_RNA) where: Base-Base interactions energy: -381.953 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.239 local terms energy: -133.268998 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -588.402990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.402990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538595 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.003 local terms energy: -162.107325 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -580.284324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.284324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743398 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.004 local terms energy: -159.170802 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -52.269 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -574.694666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.040698 (E_RNA) where: Base-Base interactions energy: -414.027 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -161.304125 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -565.469475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.993371 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.281 local terms energy: -159.667968 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -49.508 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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -569.469923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.469923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963819 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.003 local terms energy: -159.458343 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -564.312507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.312507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702234 (E_RNA) where: Base-Base interactions energy: -404.603 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.020 local terms energy: -160.079313 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -547.192746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.192746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455868 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.005 local terms energy: -156.855458 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -529.989794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.989794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.194222 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.292 local terms energy: -132.251737 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -510.823669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.823669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.144438 (E_RNA) where: Base-Base interactions energy: -387.326 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.003 local terms energy: -123.816131 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.386 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -489.725397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.725397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.559948 (E_RNA) where: Base-Base interactions energy: -360.512 where: short stacking energy: -133.857 Base-Backbone interact. energy: 0.710 local terms energy: -130.757820 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -584.045654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.045654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463748 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.000 local terms energy: -162.855556 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -577.834487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285455 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.176 local terms energy: -160.971784 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -569.963141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.963141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325351 (E_RNA) where: Base-Base interactions energy: -405.890 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.007 local terms energy: -164.428981 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -567.921874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.921874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.054156 (E_RNA) where: Base-Base interactions energy: -409.413 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.156 local terms energy: -158.485512 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -557.693865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.693865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993014 (E_RNA) where: Base-Base interactions energy: -403.627 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.001 local terms energy: -154.365501 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -546.214526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.214526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.639398 (E_RNA) where: Base-Base interactions energy: -400.920 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.317 local terms energy: -145.401922 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -541.896482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.896482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.374678 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.018 local terms energy: -149.498897 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -532.980872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.980872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.270262 (E_RNA) where: Base-Base interactions energy: -396.407 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.005 local terms energy: -136.859038 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -509.549430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.549430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.861172 (E_RNA) where: Base-Base interactions energy: -384.668 where: short stacking energy: -144.957 Base-Backbone interact. energy: 0.853 local terms energy: -126.046038 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -473.395842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.395842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.337659 (E_RNA) where: Base-Base interactions energy: -339.558 where: short stacking energy: -126.377 Base-Backbone interact. energy: -0.336 local terms energy: -134.443108 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -587.687599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.687599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010408 (E_RNA) where: Base-Base interactions energy: -419.111 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.001 local terms energy: -168.898006 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.819 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: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -569.711648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.117053 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.238 local terms energy: -157.878261 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -572.048693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.048693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.666134 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.124 local terms energy: -162.196733 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -554.906468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251911 (E_RNA) where: Base-Base interactions energy: -400.549 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.091 local terms energy: -154.611442 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -569.524404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.524404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.172131 (E_RNA) where: Base-Base interactions energy: -405.209 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.043 local terms energy: -164.920497 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -546.471167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.471167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.474927 (E_RNA) where: Base-Base interactions energy: -397.022 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.477 local terms energy: -151.899427 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -552.164426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.164426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417098 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.001 local terms energy: -145.578204 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -45.672 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -525.884926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.884926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.845327 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.009 local terms energy: -123.901465 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -45.990 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -527.963165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.245374 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.006 local terms energy: -138.402288 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -50.291 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: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -470.957582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.957582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.795216 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -132.461 Base-Backbone interact. energy: 0.427 local terms energy: -128.997544 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -588.506021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.506021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.544545 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.002 local terms energy: -171.519693 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.666 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -586.996003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.996003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078161 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.000 local terms energy: -173.681753 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -565.055630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.055630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280021 (E_RNA) where: Base-Base interactions energy: -407.678 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.002 local terms energy: -157.599759 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -559.109808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604601 (E_RNA) where: Base-Base interactions energy: -402.685 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.033 local terms energy: -156.886258 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -544.413107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.413107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559230 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.004 local terms energy: -142.956875 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -554.955988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.955988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.388954 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.002 local terms energy: -145.989066 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -534.440356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.444202 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.001 local terms energy: -144.609669 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -47.636 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -539.679322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.679322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.126663 (E_RNA) where: Base-Base interactions energy: -403.146 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.004 local terms energy: -138.151498 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -522.731153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.731153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.206159 (E_RNA) where: Base-Base interactions energy: -382.169 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.064 local terms energy: -140.972763 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -456.361853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.361853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.270061 (E_RNA) where: Base-Base interactions energy: -335.916 where: short stacking energy: -121.845 Base-Backbone interact. energy: 1.216 local terms energy: -122.570450 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -598.806632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.806632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.961614 (E_RNA) where: Base-Base interactions energy: -427.969 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.000 local terms energy: -170.991702 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -53.241 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -578.366402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.785153 (E_RNA) where: Base-Base interactions energy: -422.801 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.000 local terms energy: -155.983529 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -566.423534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.423534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756895 (E_RNA) where: Base-Base interactions energy: -413.617 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.002 local terms energy: -153.209132 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -567.277393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.277393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.497855 (E_RNA) where: Base-Base interactions energy: -409.714 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.000 local terms energy: -157.783922 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -562.135082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.135082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.633501 (E_RNA) where: Base-Base interactions energy: -409.190 where: short stacking energy: -145.356 Base-Backbone interact. energy: -0.156 local terms energy: -153.287593 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.456 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -548.450520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672951 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.003 local terms energy: -142.933220 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -545.693504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.693504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.202903 (E_RNA) where: Base-Base interactions energy: -396.177 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.238 local terms energy: -149.787364 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -541.049452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.049452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.333687 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -149.377 Base-Backbone interact. energy: 0.599 local terms energy: -141.748664 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -491.922426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.922426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.800192 (E_RNA) where: Base-Base interactions energy: -361.093 where: short stacking energy: -132.147 Base-Backbone interact. energy: 1.739 local terms energy: -133.445352 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -510.964582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.964582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187005 (E_RNA) where: Base-Base interactions energy: -372.896 where: short stacking energy: -142.143 Base-Backbone interact. energy: -0.003 local terms energy: -139.288012 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -45.184 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -591.534150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661397 (E_RNA) where: Base-Base interactions energy: -423.413 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.003 local terms energy: -168.245848 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -571.057526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.057526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.829560 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.001 local terms energy: -157.278887 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -567.927799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.927799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999718 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.044 local terms energy: -161.669031 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -566.143307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.143307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.431735 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.000 local terms energy: -160.274849 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -551.903379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.903379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.434763 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.144 local terms energy: -142.043053 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -551.070914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.070914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.465066 (E_RNA) where: Base-Base interactions energy: -398.062 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.005 local terms energy: -154.369119 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -543.311933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.311933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.016677 (E_RNA) where: Base-Base interactions energy: -393.729 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.005 local terms energy: -150.282447 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -538.730041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.730041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.362287 (E_RNA) where: Base-Base interactions energy: -390.824 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.049 local terms energy: -148.489800 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -490.629643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.629643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.712365 (E_RNA) where: Base-Base interactions energy: -365.335 where: short stacking energy: -134.747 Base-Backbone interact. energy: 4.131 local terms energy: -130.507747 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -508.327604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.327604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.945712 (E_RNA) where: Base-Base interactions energy: -368.813 where: short stacking energy: -142.245 Base-Backbone interact. energy: -0.004 local terms energy: -141.257611 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -577.105029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.105029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.306101 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.005 local terms energy: -160.735951 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -46.388 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: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -588.874988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115618 (E_RNA) where: Base-Base interactions energy: -426.100 where: short stacking energy: -165.975 Base-Backbone interact. energy: 0.452 local terms energy: -163.467810 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -571.422916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.422916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.743973 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.000 local terms energy: -162.893460 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -563.775916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.775916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062857 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.001 local terms energy: -150.318544 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -572.806692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.806692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911485 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.284 local terms energy: -155.756627 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -552.582374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.582374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029124 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.000 local terms energy: -146.414931 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -534.005601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.005601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.333377 (E_RNA) where: Base-Base interactions energy: -392.094 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.003 local terms energy: -142.236557 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -529.117471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.117471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.821800 (E_RNA) where: Base-Base interactions energy: -386.563 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.010 local terms energy: -143.248941 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -45.728 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: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -528.027002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.027002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.684509 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.003 local terms energy: -135.789194 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -489.683210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.683210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.052192 (E_RNA) where: Base-Base interactions energy: -366.486 where: short stacking energy: -136.102 Base-Backbone interact. energy: 1.006 local terms energy: -124.571856 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -571.453223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.453223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866202 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.020 local terms energy: -155.638989 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -577.907960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.907960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045494 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.002 local terms energy: -155.107206 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -568.268765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.589726 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.002 local terms energy: -159.754470 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -562.318482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.318482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401115 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.005 local terms energy: -148.968556 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -555.660243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.660243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.336883 (E_RNA) where: Base-Base interactions energy: -399.070 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.001 local terms energy: -157.265586 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -49.980 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: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -545.568821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.568821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.776956 (E_RNA) where: Base-Base interactions energy: -405.572 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.217 local terms energy: -139.988159 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -538.254620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.254620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661407 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -144.837 Base-Backbone interact. energy: -0.597 local terms energy: -143.816478 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -550.019736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131928 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.001 local terms energy: -160.218488 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -532.252028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.252028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.748444 (E_RNA) where: Base-Base interactions energy: -402.151 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.002 local terms energy: -130.595834 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -477.799214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.799214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.203322 (E_RNA) where: Base-Base interactions energy: -354.144 where: short stacking energy: -139.421 Base-Backbone interact. energy: -0.337 local terms energy: -125.722559 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -569.441335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.441335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.973388 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.001 local terms energy: -152.618770 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -49.330 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: 204 Temperature: 0.950000 Total energy: -575.903002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.903002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.324210 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.002 local terms energy: -152.026058 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.748 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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -576.760305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997094 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.000 local terms energy: -162.477055 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -564.006174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.006174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.601629 (E_RNA) where: Base-Base interactions energy: -405.341 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.001 local terms energy: -159.259251 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -47.182 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: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -557.405976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.405976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.639293 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.000 local terms energy: -156.984620 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -50.214 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -553.207938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450370 (E_RNA) where: Base-Base interactions energy: -406.447 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.001 local terms energy: -147.001745 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -548.407799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.709951 (E_RNA) where: Base-Base interactions energy: -396.381 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.030 local terms energy: -152.834218 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -534.763418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.763418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256030 (E_RNA) where: Base-Base interactions energy: -399.388 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.042 local terms energy: -135.825350 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -526.155002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.155002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.817162 (E_RNA) where: Base-Base interactions energy: -386.619 where: short stacking energy: -147.816 Base-Backbone interact. energy: -0.006 local terms energy: -140.192055 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -465.389791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.389791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.183346 (E_RNA) where: Base-Base interactions energy: -338.302 where: short stacking energy: -124.144 Base-Backbone interact. energy: 4.398 local terms energy: -133.279305 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -38.047 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -573.521796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.521796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.007380 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.001 local terms energy: -156.578106 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -582.374043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.374043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.479702 (E_RNA) where: Base-Base interactions energy: -421.598 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.001 local terms energy: -160.880423 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -573.042456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.042456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302977 (E_RNA) where: Base-Base interactions energy: -406.513 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.001 local terms energy: -166.789281 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -572.475690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.475690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779540 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.002 local terms energy: -158.696678 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -561.673678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.673678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983897 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.000 local terms energy: -141.369999 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -551.356896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.356896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.355895 (E_RNA) where: Base-Base interactions energy: -401.884 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.008 local terms energy: -151.755882 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -534.067384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373237 (E_RNA) where: Base-Base interactions energy: -391.982 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.000 local terms energy: -142.390474 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -525.803763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.803763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.308552 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.007 local terms energy: -135.116935 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -533.481390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.481390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.679651 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.018 local terms energy: -138.578999 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -457.881950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.881950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.913550 (E_RNA) where: Base-Base interactions energy: -323.569 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.507 local terms energy: -134.837473 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -577.462242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.709261 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.002 local terms energy: -160.148578 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -51.500 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: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -569.129724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.129724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531416 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.003 local terms energy: -149.253462 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -47.799 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -577.589257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.589257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.194280 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.001 local terms energy: -158.061495 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -559.945996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624456 (E_RNA) where: Base-Base interactions energy: -408.081 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.001 local terms energy: -153.145506 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -553.422267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879823 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.003 local terms energy: -153.623534 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -543.911100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.911100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733166 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.003 local terms energy: -144.317804 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -527.709246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.574833 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.000 local terms energy: -133.254641 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -530.321746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.321746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.843286 (E_RNA) where: Base-Base interactions energy: -389.338 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.033 local terms energy: -141.472610 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -42.577 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -516.875941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.875941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.387423 (E_RNA) where: Base-Base interactions energy: -375.561 where: short stacking energy: -143.239 Base-Backbone interact. energy: -0.031 local terms energy: -142.317692 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -466.050725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.050725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.105664 (E_RNA) where: Base-Base interactions energy: -348.500 where: short stacking energy: -122.966 Base-Backbone interact. energy: 0.316 local terms energy: -119.921561 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. 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: -585.734985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.790674 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.001 local terms energy: -162.682257 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -579.422289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.422289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842696 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.214 local terms energy: -164.520065 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -566.129906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.550268 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.058 local terms energy: -148.124011 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -557.306341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.306341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.000280 (E_RNA) where: Base-Base interactions energy: -401.981 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.008 local terms energy: -156.011500 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -559.455572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.455572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.131400 (E_RNA) where: Base-Base interactions energy: -407.187 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.031 local terms energy: -152.913028 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -48.701 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: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -546.303726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.303726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.829339 (E_RNA) where: Base-Base interactions energy: -393.354 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.001 local terms energy: -153.474507 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -541.844263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.116229 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.003 local terms energy: -152.983154 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 1.272 (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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -525.610233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.610233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.866025 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.004 local terms energy: -135.290598 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -534.660148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.660148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.750508 (E_RNA) where: Base-Base interactions energy: -397.801 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.076 local terms energy: -137.873107 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -475.297494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.297494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.477029 (E_RNA) where: Base-Base interactions energy: -351.224 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.245 local terms energy: -125.007411 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -37.744 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -590.169141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482073 (E_RNA) where: Base-Base interactions energy: -414.055 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.122 local terms energy: -176.448160 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -578.362843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.362843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.603571 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.001 local terms energy: -162.446195 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -51.166 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: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -567.291566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.291566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373711 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.012 local terms energy: -153.570267 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -560.049464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.049464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.475250 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.001 local terms energy: -155.769480 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -551.929607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.929607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334418 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.033 local terms energy: -145.762706 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -553.208678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.599859 (E_RNA) where: Base-Base interactions energy: -400.662 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.001 local terms energy: -152.936622 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.988 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -544.306411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.306411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.456346 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.002 local terms energy: -145.128254 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -533.915525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.915525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293679 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.001 local terms energy: -141.014291 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -530.291529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.291529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.025751 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -148.002 Base-Backbone interact. energy: -0.009 local terms energy: -143.525579 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -48.251 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -452.394016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.394016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.101091 (E_RNA) where: Base-Base interactions energy: -328.097 where: short stacking energy: -125.785 Base-Backbone interact. energy: 0.044 local terms energy: -129.048233 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -37.298 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -589.739959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.739959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234980 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.001 local terms energy: -162.563640 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -576.713945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.713945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396545 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.001 local terms energy: -158.299184 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.516 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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -569.784902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941314 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.002 local terms energy: -156.249094 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -559.357719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250583 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -151.140 Base-Backbone interact. energy: 1.789 local terms energy: -163.080963 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -50.491 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: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -560.731312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.731312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.063298 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.001 local terms energy: -161.217649 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -48.775 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: 209 Temperature: 1.150000 Total energy: -544.530891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.530891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.164288 (E_RNA) where: Base-Base interactions energy: -400.797 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.004 local terms energy: -144.780708 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.633 (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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -546.486425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.486425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640222 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.001 local terms energy: -157.068654 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -537.048721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.048721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.430669 (E_RNA) where: Base-Base interactions energy: -391.948 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.414 local terms energy: -145.068896 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -526.697891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.697891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.336221 (E_RNA) where: Base-Base interactions energy: -384.024 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.002 local terms energy: -143.309452 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -48.634 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -469.818883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.818883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.770378 (E_RNA) where: Base-Base interactions energy: -339.723 where: short stacking energy: -120.784 Base-Backbone interact. energy: 0.922 local terms energy: -132.969648 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -579.210451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.379560 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.005 local terms energy: -164.009539 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -576.465145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.465145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798904 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.005 local terms energy: -156.434047 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -563.001755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417720 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.001 local terms energy: -156.930625 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.244 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: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -567.375256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.025453 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.004 local terms energy: -163.758143 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -51.679 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -553.866309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.866309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.432753 (E_RNA) where: Base-Base interactions energy: -398.724 where: short stacking energy: -151.255 Base-Backbone interact. energy: 1.530 local terms energy: -157.238566 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.189 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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -553.302830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.302830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395573 (E_RNA) where: Base-Base interactions energy: -407.687 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.042 local terms energy: -145.666543 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -549.606223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.606223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.069143 (E_RNA) where: Base-Base interactions energy: -407.532 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.001 local terms energy: -142.536376 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -526.811194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.811194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.949886 (E_RNA) where: Base-Base interactions energy: -378.597 where: short stacking energy: -139.828 Base-Backbone interact. energy: -0.001 local terms energy: -149.352255 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.495 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: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -483.655063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.655063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.636011 (E_RNA) where: Base-Base interactions energy: -358.633 where: short stacking energy: -135.136 Base-Backbone interact. energy: 7.767 local terms energy: -133.769887 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -36.919 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: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -523.915622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.915622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.681702 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.001 local terms energy: -130.996969 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -48.960 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -584.552662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.552662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.845773 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.001 local terms energy: -165.977696 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -565.841368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.299059 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.005 local terms energy: -151.116704 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -563.067380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.067380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.135613 (E_RNA) where: Base-Base interactions energy: -416.081 where: short stacking energy: -163.720 Base-Backbone interact. energy: 0.343 local terms energy: -147.397409 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -561.152663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.152663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.291261 (E_RNA) where: Base-Base interactions energy: -408.574 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.003 local terms energy: -152.714258 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -560.620837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.620837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.143390 (E_RNA) where: Base-Base interactions energy: -403.423 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.002 local terms energy: -158.002022 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -543.732710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.732710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.104608 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.042 local terms energy: -144.361306 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -563.448155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.448155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.599607 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.001 local terms energy: -156.530574 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -544.659197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.659197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.232847 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.006 local terms energy: -152.218753 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -471.383760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.383760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.156188 (E_RNA) where: Base-Base interactions energy: -351.616 where: short stacking energy: -128.999 Base-Backbone interact. energy: 2.887 local terms energy: -123.427963 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -37.673 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -532.442317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.442317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.964855 (E_RNA) where: Base-Base interactions energy: -387.641 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.007 local terms energy: -145.317658 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.793 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -589.675936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.792927 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.000 local terms energy: -170.126782 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -564.655479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949232 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.216 local terms energy: -161.034806 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.648 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -564.445967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.445967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.703108 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.043 local terms energy: -154.430758 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -571.845633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.845633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.512158 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.011 local terms energy: -162.790212 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -557.034346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.034346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.516791 (E_RNA) where: Base-Base interactions energy: -409.383 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.000 local terms energy: -148.133277 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -553.595349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.595349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.186364 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.002 local terms energy: -149.215150 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -532.652264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.652264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350193 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.069 local terms energy: -150.206321 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -531.656324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.186685 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.418 local terms energy: -135.760085 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -534.439312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.439312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.728145 (E_RNA) where: Base-Base interactions energy: -394.577 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.009 local terms energy: -140.141452 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -493.787461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.787461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.828982 (E_RNA) where: Base-Base interactions energy: -375.182 where: short stacking energy: -139.465 Base-Backbone interact. energy: 1.868 local terms energy: -121.514592 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -41.784 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -584.547461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.940575 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.001 local terms energy: -154.865194 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -575.633613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.839761 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.009 local terms energy: -165.211690 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.490 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -567.789098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.077856 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.001 local terms energy: -156.915011 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -567.378162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.378162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846251 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.000 local terms energy: -161.486033 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.384 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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -558.075311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.075311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.495759 (E_RNA) where: Base-Base interactions energy: -406.352 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.005 local terms energy: -152.139183 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -51.143 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: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -553.358071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.358071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632175 (E_RNA) where: Base-Base interactions energy: -408.243 where: short stacking energy: -153.193 Base-Backbone interact. energy: 0.301 local terms energy: -146.098650 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -538.518197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.518197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.071175 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.001 local terms energy: -139.729675 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -47.651 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: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -530.495249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.495249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.191312 (E_RNA) where: Base-Base interactions energy: -394.504 where: short stacking energy: -146.942 Base-Backbone interact. energy: -0.002 local terms energy: -137.386255 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.696 (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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -530.628639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.628639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.065462 (E_RNA) where: Base-Base interactions energy: -390.328 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.003 local terms energy: -140.733620 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -448.487206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.487206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.206588 (E_RNA) where: Base-Base interactions energy: -339.872 where: short stacking energy: -127.261 Base-Backbone interact. energy: -1.089 local terms energy: -110.245176 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -36.912 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: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -586.678872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.851952 (E_RNA) where: Base-Base interactions energy: -419.285 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.001 local terms energy: -167.565746 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -570.070944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.070944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170254 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.023 local terms energy: -153.273127 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -567.773426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.234818 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.050 local terms energy: -153.707125 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -562.886197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.886197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.458777 (E_RNA) where: Base-Base interactions energy: -399.757 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.001 local terms energy: -163.700491 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -568.694471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.967904 (E_RNA) where: Base-Base interactions energy: -406.587 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.003 local terms energy: -162.377973 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -553.111963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.111963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.040298 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.000 local terms energy: -150.091017 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -553.810064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.810064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.220942 (E_RNA) where: Base-Base interactions energy: -408.477 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.002 local terms energy: -145.741716 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -524.800416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.800416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.404023 (E_RNA) where: Base-Base interactions energy: -375.352 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.301 local terms energy: -149.750180 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -524.620389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.620389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.683942 (E_RNA) where: Base-Base interactions energy: -394.104 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.173 local terms energy: -131.406653 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.370 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: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -457.802567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.802567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.854807 (E_RNA) where: Base-Base interactions energy: -341.533 where: short stacking energy: -122.137 Base-Backbone interact. energy: 1.393 local terms energy: -119.714978 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -35.479 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -592.606340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.606340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.608399 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.003 local terms energy: -168.491232 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -575.399291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550563 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.001 local terms energy: -159.546975 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -573.456721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.456721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.596616 (E_RNA) where: Base-Base interactions energy: -411.798 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.001 local terms energy: -161.797752 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.729 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: 215 Temperature: 1.050000 Total energy: -564.246788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.246788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588417 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.001 local terms energy: -152.253592 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -553.207822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.947549 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.001 local terms energy: -143.839891 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -544.195914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.195914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.015968 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.016 local terms energy: -144.606330 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.820 (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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -555.849689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123301 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.009 local terms energy: -142.803712 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -524.065726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.065726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.650900 (E_RNA) where: Base-Base interactions energy: -381.923 where: short stacking energy: -145.542 Base-Backbone interact. energy: -0.006 local terms energy: -143.043021 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -523.715361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.715361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.975583 (E_RNA) where: Base-Base interactions energy: -390.271 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.025 local terms energy: -133.679042 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -445.993211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.993211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.993494 (E_RNA) where: Base-Base interactions energy: -325.722 where: short stacking energy: -119.913 Base-Backbone interact. energy: 0.196 local terms energy: -127.467020 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 7.000 (S_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: 216 Temperature: 0.900000 Total energy: -583.418843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.629008 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.001 local terms energy: -158.598121 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -579.337556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.337556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.655621 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.004 local terms energy: -164.867372 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.314 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -572.834490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.834490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.936986 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.000 local terms energy: -160.857331 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -561.643384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.261187 (E_RNA) where: Base-Base interactions energy: -411.055 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.058 local terms energy: -151.147915 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.628 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -559.521081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.521081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.902608 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.002 local terms energy: -152.322887 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -557.375578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.375578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.656127 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.003 local terms energy: -159.282909 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.413 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: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -543.016356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.016356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.028851 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.157 local terms energy: -139.464926 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -543.016768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.016768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.263172 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.003 local terms energy: -151.896122 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -521.162339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.162339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.909217 (E_RNA) where: Base-Base interactions energy: -383.233 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.537 local terms energy: -138.139618 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -454.814795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.814795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.634098 (E_RNA) where: Base-Base interactions energy: -330.767 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.450 local terms energy: -128.416934 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -584.748147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.748147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945761 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.122 local terms energy: -158.485220 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -570.926822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.926822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.365945 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.170 local terms energy: -156.168635 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.314 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: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -574.492463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.724048 (E_RNA) where: Base-Base interactions energy: -414.720 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.004 local terms energy: -160.000380 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -562.745266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.745266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.815445 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.000 local terms energy: -158.491176 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -556.275626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851492 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -153.477 Base-Backbone interact. energy: 0.438 local terms energy: -156.435026 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -538.955899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.955899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.087227 (E_RNA) where: Base-Base interactions energy: -395.744 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.011 local terms energy: -144.332335 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.314 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: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -555.533140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.533140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796315 (E_RNA) where: Base-Base interactions energy: -397.624 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.175 local terms energy: -158.997812 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -544.385886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.772623 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.008 local terms energy: -146.028421 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -530.842895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.842895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.397528 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -153.264 Base-Backbone interact. energy: 0.311 local terms energy: -132.525277 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -454.770565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.770565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.828993 (E_RNA) where: Base-Base interactions energy: -344.562 where: short stacking energy: -126.362 Base-Backbone interact. energy: -1.030 local terms energy: -113.237376 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -591.153586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666418 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.249 local terms energy: -170.899894 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -578.710427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.710427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279777 (E_RNA) where: Base-Base interactions energy: -421.237 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.001 local terms energy: -158.041904 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -568.738451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.738451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.336795 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.001 local terms energy: -158.071364 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -566.503285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.761101 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.000 local terms energy: -152.667923 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.516 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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -554.553850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.553850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.990327 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.026 local terms energy: -150.775530 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -547.370878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.370878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.744706 (E_RNA) where: Base-Base interactions energy: -399.510 where: short stacking energy: -148.188 Base-Backbone interact. energy: -0.058 local terms energy: -148.176629 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -548.743000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.743000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.279738 (E_RNA) where: Base-Base interactions energy: -415.387 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.044 local terms energy: -133.848385 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -539.530202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.530202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.294410 (E_RNA) where: Base-Base interactions energy: -391.221 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.138 local terms energy: -148.935067 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -476.342622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.342622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.654331 (E_RNA) where: Base-Base interactions energy: -349.458 where: short stacking energy: -126.599 Base-Backbone interact. energy: 5.459 local terms energy: -133.656149 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -514.499726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.499726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.091629 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.006 local terms energy: -135.964654 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -583.326474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.835800 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.001 local terms energy: -163.971130 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -573.100265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.135972 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.002 local terms energy: -166.259628 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -566.545822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.545822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710321 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.001 local terms energy: -155.458884 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -568.838142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.838142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411096 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.124 local terms energy: -156.724995 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -546.121405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.121405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511666 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.282 local terms energy: -154.308996 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -562.849826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.734498 (E_RNA) where: Base-Base interactions energy: -410.604 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.007 local terms energy: -153.123647 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -536.922870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.922870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.285682 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.037 local terms energy: -137.844910 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -477.766591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.766591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.513041 (E_RNA) where: Base-Base interactions energy: -344.788 where: short stacking energy: -131.725 Base-Backbone interact. energy: -0.811 local terms energy: -134.913697 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -535.658286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428633 (E_RNA) where: Base-Base interactions energy: -393.896 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.743 local terms energy: -141.789812 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -525.913241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.913241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.136272 (E_RNA) where: Base-Base interactions energy: -386.506 where: short stacking energy: -146.883 Base-Backbone interact. energy: -0.005 local terms energy: -145.253745 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -581.765345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.765345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849106 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.001 local terms energy: -160.580580 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -572.845209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125434 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.002 local terms energy: -159.588782 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -579.563629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.563629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215591 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.042 local terms energy: -163.533188 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -568.077904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.077904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.435619 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.240 local terms energy: -150.972507 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -560.273749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.572763 (E_RNA) where: Base-Base interactions energy: -411.618 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.579 local terms energy: -148.376251 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -536.495388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.495388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976326 (E_RNA) where: Base-Base interactions energy: -393.907 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.008 local terms energy: -143.061331 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -507.666944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.666944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.160348 (E_RNA) where: Base-Base interactions energy: -376.027 where: short stacking energy: -136.626 Base-Backbone interact. energy: 1.713 local terms energy: -134.846777 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 1.493 (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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -526.305124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.305124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.157470 (E_RNA) where: Base-Base interactions energy: -391.080 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.013 local terms energy: -136.063969 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -46.982 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: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -533.177385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.177385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.721939 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.847 local terms energy: -145.974794 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -48.983 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -512.910010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.910010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.947366 (E_RNA) where: Base-Base interactions energy: -381.367 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.061 local terms energy: -132.530643 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -575.742880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846563 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.000 local terms energy: -157.222400 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -580.927390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.313350 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.020 local terms energy: -164.692462 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.264 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -571.734581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045364 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.008 local terms energy: -156.935507 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.629 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -563.755180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.755180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910210 (E_RNA) where: Base-Base interactions energy: -412.652 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.001 local terms energy: -151.256719 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -559.366122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607615 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.004 local terms energy: -150.996956 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.240 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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -547.171581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.316526 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.013 local terms energy: -140.103369 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.579 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -521.729121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.729121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.892671 (E_RNA) where: Base-Base interactions energy: -374.567 where: short stacking energy: -139.674 Base-Backbone interact. energy: 0.960 local terms energy: -149.286175 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -36.417 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -537.742316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.742316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.182143 (E_RNA) where: Base-Base interactions energy: -389.115 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.590 local terms energy: -148.477011 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -525.648848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.648848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.645749 (E_RNA) where: Base-Base interactions energy: -387.629 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.014 local terms energy: -139.002226 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -49.034 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: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -508.166226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.166226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.761763 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.239 local terms energy: -116.474468 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -46.869 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: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -580.515491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.515491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.887689 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.587 local terms energy: -159.307738 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -574.235412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.235412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.592095 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.007 local terms energy: -155.830878 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -52.506 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -554.253465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.253465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945594 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.864 local terms energy: -145.560048 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -46.679 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: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -566.794548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.978701 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.001 local terms energy: -155.987398 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -553.516611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.310256 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.005 local terms energy: -144.207257 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -541.674408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.674408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.945724 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.001 local terms energy: -140.280518 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -549.130459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.130459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.461378 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.003 local terms energy: -144.185917 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -499.950885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.950885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487016 (E_RNA) where: Base-Base interactions energy: -384.177 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.474 local terms energy: -115.835634 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -38.576 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -514.004993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.004993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.240708 (E_RNA) where: Base-Base interactions energy: -377.584 where: short stacking energy: -135.504 Base-Backbone interact. energy: -0.022 local terms energy: -137.648461 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -515.906416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.906416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.539325 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.003 local terms energy: -134.575203 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -572.100895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.289613 (E_RNA) where: Base-Base interactions energy: -411.556 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.044 local terms energy: -160.689150 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.347 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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -582.512334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791746 (E_RNA) where: Base-Base interactions energy: -412.055 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.003 local terms energy: -170.733457 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -51.749 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: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -572.268045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.268045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.547956 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.001 local terms energy: -155.723103 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -550.692456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.692456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.356670 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -154.719 Base-Backbone interact. energy: -0.004 local terms energy: -149.681250 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -561.180702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.180702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648851 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.002 local terms energy: -156.319779 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -548.902038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.902038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.303826 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.136 local terms energy: -155.600034 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.251 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: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -537.937958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.937958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334355 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -144.280 Base-Backbone interact. energy: -0.161 local terms energy: -146.744294 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -47.980 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -525.110120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.110120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.618957 (E_RNA) where: Base-Base interactions energy: -388.142 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.896 local terms energy: -136.580911 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -481.661001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.661001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.817633 (E_RNA) where: Base-Base interactions energy: -350.837 where: short stacking energy: -129.873 Base-Backbone interact. energy: -0.938 local terms energy: -131.043324 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -503.528428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.528428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.431880 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.367 local terms energy: -138.643320 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -583.962069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.962069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178273 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.003 local terms energy: -153.141108 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -576.040148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.040148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.455659 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.015 local terms energy: -158.449948 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.797 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: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -574.146964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325358 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.007 local terms energy: -163.078101 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -560.034369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.034369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.224112 (E_RNA) where: Base-Base interactions energy: -409.988 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.001 local terms energy: -150.235772 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -558.387974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.387974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.761416 (E_RNA) where: Base-Base interactions energy: -404.527 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.044 local terms energy: -154.190618 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -549.774415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.774415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.223212 (E_RNA) where: Base-Base interactions energy: -399.456 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.001 local terms energy: -150.765384 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -536.901700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.901700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.011298 (E_RNA) where: Base-Base interactions energy: -388.058 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.005 local terms energy: -148.948817 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -520.939378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.939378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.893747 (E_RNA) where: Base-Base interactions energy: -393.519 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.004 local terms energy: -128.371527 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -44.590 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: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -506.728716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.728716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.496071 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.276 local terms energy: -130.793713 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -463.543610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.543610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.335935 (E_RNA) where: Base-Base interactions energy: -342.906 where: short stacking energy: -125.572 Base-Backbone interact. energy: -1.672 local terms energy: -121.757587 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -34.630 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -587.523964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.523964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.210086 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.156 local terms energy: -169.214681 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -572.379463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.379463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.731103 (E_RNA) where: Base-Base interactions energy: -418.175 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.290 local terms energy: -154.266827 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -568.673962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.116799 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.004 local terms energy: -151.072310 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -558.877507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.877507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.661772 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.003 local terms energy: -153.689176 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -49.342 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -555.508637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.508637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.870948 (E_RNA) where: Base-Base interactions energy: -399.470 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.001 local terms energy: -156.399907 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -547.274262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.274262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.083495 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.122 local terms energy: -146.510778 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -537.488418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.488418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.795784 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.705 local terms energy: -140.942363 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -528.088156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.088156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.401278 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -148.945 Base-Backbone interact. energy: -0.002 local terms energy: -131.852411 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -519.792379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.792379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.302563 (E_RNA) where: Base-Base interactions energy: -386.754 where: short stacking energy: -154.942 Base-Backbone interact. energy: 0.410 local terms energy: -133.958665 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -476.145087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.145087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.329219 (E_RNA) where: Base-Base interactions energy: -363.447 where: short stacking energy: -134.285 Base-Backbone interact. energy: 0.399 local terms energy: -118.280631 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -586.483617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.483617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666012 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.002 local terms energy: -162.452528 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.085 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -584.587884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.587884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.762715 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.016 local terms energy: -169.167244 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -571.969325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.969325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276577 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.001 local terms energy: -158.338958 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -557.540194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.004297 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.001 local terms energy: -139.141496 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -49.148 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: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -557.850872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.183250 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -147.382 Base-Backbone interact. energy: -0.002 local terms energy: -158.982694 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -548.697118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.101843 (E_RNA) where: Base-Base interactions energy: -398.922 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.001 local terms energy: -150.178422 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -544.099949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.099949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.553870 (E_RNA) where: Base-Base interactions energy: -390.158 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.001 local terms energy: -154.395238 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -523.357674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.357674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.878490 (E_RNA) where: Base-Base interactions energy: -388.701 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.183 local terms energy: -134.994126 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -46.214 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -531.901402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.901402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.573253 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -140.772 Base-Backbone interact. energy: -0.002 local terms energy: -148.828306 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -464.531827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.531827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.842705 (E_RNA) where: Base-Base interactions energy: -353.347 where: short stacking energy: -132.297 Base-Backbone interact. energy: 0.298 local terms energy: -112.794481 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -32.473 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -585.780765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.780765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.412663 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.342 local terms energy: -163.396585 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -575.973947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.973947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.169585 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.002 local terms energy: -163.733268 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -582.945188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.945188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997824 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.013 local terms energy: -166.565538 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -557.770903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.770903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862478 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.292 local terms energy: -152.858994 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -564.959941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.959941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.099172 (E_RNA) where: Base-Base interactions energy: -404.347 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.486 local terms energy: -160.265793 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -553.377834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.734611 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.136 local terms energy: -143.282993 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.734 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: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -544.279881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.279881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.967919 (E_RNA) where: Base-Base interactions energy: -405.731 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.001 local terms energy: -139.236628 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -516.783431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.340718 (E_RNA) where: Base-Base interactions energy: -374.287 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.026 local terms energy: -143.027945 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -509.385757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.385757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.685805 (E_RNA) where: Base-Base interactions energy: -377.496 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.081 local terms energy: -134.511088 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -464.542088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.542088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.429554 (E_RNA) where: Base-Base interactions energy: -352.681 where: short stacking energy: -132.450 Base-Backbone interact. energy: 0.011 local terms energy: -113.760386 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -8.161 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -40.065 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: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -580.110209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.450421 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.001 local terms energy: -159.914587 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -51.213 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: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -571.106313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.229967 (E_RNA) where: Base-Base interactions energy: -405.263 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.019 local terms energy: -165.947779 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -569.975919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.975919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373568 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.158 local terms energy: -161.932205 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -564.857329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016584 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.048 local terms energy: -160.160527 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -51.362 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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -554.152052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.152052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.990406 (E_RNA) where: Base-Base interactions energy: -409.576 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.433 local terms energy: -144.981387 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -551.441010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.441010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215069 (E_RNA) where: Base-Base interactions energy: -404.454 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.001 local terms energy: -147.759801 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -530.074611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.074611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.966383 (E_RNA) where: Base-Base interactions energy: -388.262 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.300 local terms energy: -142.405011 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -48.027 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: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -533.977441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.977441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.712193 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.005 local terms energy: -137.623581 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -480.244242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.244242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.610697 (E_RNA) where: Base-Base interactions energy: -357.112 where: short stacking energy: -132.192 Base-Backbone interact. energy: 1.244 local terms energy: -125.743206 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -508.282098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.282098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.745001 (E_RNA) where: Base-Base interactions energy: -378.229 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.028 local terms energy: -131.488550 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -577.578101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.578101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854453 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.219 local terms energy: -154.807569 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -576.809130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.984218 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.005 local terms energy: -162.118540 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -571.023527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.204663 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.002 local terms energy: -158.273784 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.989 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: 229 Temperature: 1.050000 Total energy: -565.992952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.992952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.484035 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.083 local terms energy: -167.490123 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -50.051 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -551.921786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.921786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451757 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.016 local terms energy: -146.996232 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -47.388 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: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -547.478140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.478140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.775440 (E_RNA) where: Base-Base interactions energy: -397.843 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.001 local terms energy: -149.930741 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -543.655878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.655878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.967634 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.020 local terms energy: -144.179203 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -497.944562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.944562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.554348 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -136.675 Base-Backbone interact. energy: 1.127 local terms energy: -128.172445 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -35.965 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: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -531.800258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.800258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.288944 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -149.409 Base-Backbone interact. energy: -0.004 local terms energy: -139.368538 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -486.470251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.470251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.842130 (E_RNA) where: Base-Base interactions energy: -347.365 where: short stacking energy: -132.719 Base-Backbone interact. energy: 1.706 local terms energy: -143.182676 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -582.575744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.840803 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.001 local terms energy: -159.072580 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -576.172740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.172740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.552173 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.005 local terms energy: -158.542695 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -49.394 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -570.576487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.576487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814491 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.009 local terms energy: -161.526427 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -553.379852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.998264 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.016 local terms energy: -146.809435 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -47.143 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: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -558.877419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.877419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447424 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.001 local terms energy: -154.332928 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.270 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -553.883003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.883003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.145402 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.000 local terms energy: -157.545376 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.272 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: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -533.575481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.575481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.276212 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.030 local terms energy: -135.271357 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -490.724047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.724047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.268385 (E_RNA) where: Base-Base interactions energy: -365.396 where: short stacking energy: -131.210 Base-Backbone interact. energy: 2.567 local terms energy: -128.438652 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -497.379902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.379902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.123947 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -135.013 Base-Backbone interact. energy: 0.080 local terms energy: -125.530738 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -513.012232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.012232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.383483 (E_RNA) where: Base-Base interactions energy: -378.496 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.010 local terms energy: -134.878207 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -580.100559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.100559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.470736 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.034 local terms energy: -163.871978 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.822 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -580.760294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899867 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.001 local terms energy: -166.888761 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -560.064094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.064094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102297 (E_RNA) where: Base-Base interactions energy: -412.212 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.002 local terms energy: -147.888897 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -562.253742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.253742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.434673 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.009 local terms energy: -153.916462 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -567.577910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791909 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.002 local terms energy: -159.191208 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -553.600033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792225 (E_RNA) where: Base-Base interactions energy: -401.656 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.002 local terms energy: -152.134313 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -542.020587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.020587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675667 (E_RNA) where: Base-Base interactions energy: -401.520 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.004 local terms energy: -141.151370 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -49.229 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -490.688163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.688163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.027622 (E_RNA) where: Base-Base interactions energy: -363.408 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.612 local terms energy: -128.008290 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -40.632 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: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -480.279617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.279617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.062280 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -138.464 Base-Backbone interact. energy: 3.445 local terms energy: -123.135444 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -37.034 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -510.751505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.751505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.594217 (E_RNA) where: Base-Base interactions energy: -373.428 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.032 local terms energy: -139.134179 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -581.286683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.286683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.942653 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.041 local terms energy: -154.215694 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -579.568706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.927603 (E_RNA) where: Base-Base interactions energy: -418.103 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.001 local terms energy: -161.823701 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -567.837346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.837346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724975 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.001 local terms energy: -160.691810 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.667 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -575.338021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.338021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.420096 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.041 local terms energy: -157.044568 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -50.506 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: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -562.004825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.004825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614019 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.006 local terms energy: -160.285308 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.433 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: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -552.797128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.797128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227199 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.001 local terms energy: -153.075883 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -551.482185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.020390 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.013 local terms energy: -156.500555 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -500.013108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.013108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.882673 (E_RNA) where: Base-Base interactions energy: -363.167 where: short stacking energy: -136.684 Base-Backbone interact. energy: 0.986 local terms energy: -138.701386 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -39.809 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -526.086049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.086049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.479945 (E_RNA) where: Base-Base interactions energy: -382.031 where: short stacking energy: -146.586 Base-Backbone interact. energy: -0.283 local terms energy: -144.166669 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -48.899 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -491.855789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.855789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.726286 (E_RNA) where: Base-Base interactions energy: -368.848 where: short stacking energy: -136.473 Base-Backbone interact. energy: 0.472 local terms energy: -126.222609 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -589.906092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.906092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.114727 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.001 local terms energy: -167.440891 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -577.261133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.261133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054511 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.001 local terms energy: -163.229799 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.241 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -572.543289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.088119 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.001 local terms energy: -156.658661 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.284 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -564.016845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.016845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481211 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.395 local terms energy: -151.966871 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -50.048 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: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -567.445205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.642762 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.001 local terms energy: -162.959569 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -555.960489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190631 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.848 local terms energy: -153.317469 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -550.498456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.498456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.331297 (E_RNA) where: Base-Base interactions energy: -397.834 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.173 local terms energy: -153.468742 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.833 (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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -537.983639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.983639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.053168 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.009 local terms energy: -142.329535 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.070 (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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -489.253292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.253292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.075813 (E_RNA) where: Base-Base interactions energy: -366.629 where: short stacking energy: -131.123 Base-Backbone interact. energy: 2.186 local terms energy: -125.633147 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -482.452421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.452421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.301881 (E_RNA) where: Base-Base interactions energy: -349.944 where: short stacking energy: -132.797 Base-Backbone interact. energy: 0.010 local terms energy: -134.368409 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -39.221 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: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -574.340233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061852 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.001 local terms energy: -157.016885 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.304 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: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -586.268079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628600 (E_RNA) where: Base-Base interactions energy: -418.464 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.001 local terms energy: -168.163778 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -572.920230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.689921 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.001 local terms energy: -159.619654 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -51.746 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: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -570.031582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.031582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257375 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.158 local terms energy: -154.499118 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -564.005760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.005760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.190503 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.122 local terms energy: -153.753112 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -550.824493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.824493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.130857 (E_RNA) where: Base-Base interactions energy: -400.217 where: short stacking energy: -151.156 Base-Backbone interact. energy: 2.686 local terms energy: -157.719724 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -545.289264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.289264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219595 (E_RNA) where: Base-Base interactions energy: -394.036 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.285 local terms energy: -151.898393 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -536.411132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.411132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.675994 (E_RNA) where: Base-Base interactions energy: -404.994 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.092 local terms energy: -131.590410 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -492.043427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.043427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.631061 (E_RNA) where: Base-Base interactions energy: -362.486 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.563 local terms energy: -129.582531 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -40.213 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: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -464.645530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.645530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.061689 (E_RNA) where: Base-Base interactions energy: -356.115 where: short stacking energy: -134.035 Base-Backbone interact. energy: 0.264 local terms energy: -111.210287 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -583.796634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.796634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088691 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.167 local terms energy: -163.270451 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -578.549312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.674987 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.005 local terms energy: -159.239137 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -566.271748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.271748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896494 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.002 local terms energy: -159.338664 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.853 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: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -559.059723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.059723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.144423 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.003 local terms energy: -155.556844 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.179 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: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -564.004987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324847 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.001 local terms energy: -162.283030 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -554.225818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.225818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490784 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.007 local terms energy: -153.490601 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -539.084321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.084321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.993657 (E_RNA) where: Base-Base interactions energy: -401.102 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.037 local terms energy: -139.727141 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -541.579836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.579836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.573649 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.246 local terms energy: -145.681856 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -49.600 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: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -476.549732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.549732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.624728 (E_RNA) where: Base-Base interactions energy: -352.889 where: short stacking energy: -128.354 Base-Backbone interact. energy: 3.253 local terms energy: -127.988914 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -466.909436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.909436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.526103 (E_RNA) where: Base-Base interactions energy: -366.461 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.005 local terms energy: -101.059928 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -585.641287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676605 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.005 local terms energy: -166.171668 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -579.518866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.518866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759913 (E_RNA) where: Base-Base interactions energy: -417.004 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.002 local terms energy: -162.754529 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -568.572342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.572342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722848 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.632 local terms energy: -155.854831 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -570.776290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.776290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.902877 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.124 local terms energy: -154.455777 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -551.659013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.659013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795754 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.019 local terms energy: -151.021369 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -546.153262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.153262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.670323 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.002 local terms energy: -143.738239 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -47.303 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: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -543.234092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.234092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.596568 (E_RNA) where: Base-Base interactions energy: -392.202 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.002 local terms energy: -151.549559 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -537.756281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.756281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.997483 (E_RNA) where: Base-Base interactions energy: -394.254 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.596 local terms energy: -143.762030 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -498.964983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.964983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.751025 (E_RNA) where: Base-Base interactions energy: -370.129 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.110 local terms energy: -130.031864 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -466.265486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.265486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.521058 (E_RNA) where: Base-Base interactions energy: -345.977 where: short stacking energy: -131.362 Base-Backbone interact. energy: -0.347 local terms energy: -124.197295 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 4.256 (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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -596.934477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.995171 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.000 local terms energy: -166.956996 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -51.526 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -572.203857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.796536 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.009 local terms energy: -157.306176 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -582.339480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742019 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.012 local terms energy: -167.547746 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -571.868589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.868589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.387835 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.008 local terms energy: -152.866117 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -544.235251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.235251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598038 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.076 local terms energy: -153.127051 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -45.255 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: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -556.152610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.152610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705875 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.001 local terms energy: -153.033154 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -548.274627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.274627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571872 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.001 local terms energy: -147.657053 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -502.740093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.740093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.082295 (E_RNA) where: Base-Base interactions energy: -362.718 where: short stacking energy: -136.097 Base-Backbone interact. energy: 0.808 local terms energy: -142.172211 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -527.580017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.580017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.346961 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.001 local terms energy: -139.801010 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -464.890705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.890705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.656415 (E_RNA) where: Base-Base interactions energy: -355.670 where: short stacking energy: -132.514 Base-Backbone interact. energy: 3.011 local terms energy: -112.997343 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -36.905 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: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -582.193226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.193226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370706 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.006 local terms energy: -154.905562 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -576.476926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.476926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579171 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.001 local terms energy: -148.667264 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -568.955988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.955988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.098844 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.000 local terms energy: -158.138574 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.226 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: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -563.974236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.974236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281014 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.002 local terms energy: -153.854745 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -50.889 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: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -565.919022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273210 (E_RNA) where: Base-Base interactions energy: -406.792 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.002 local terms energy: -159.478903 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -51.739 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: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -543.991567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.991567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.869260 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -138.611 Base-Backbone interact. energy: -0.033 local terms energy: -150.333603 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -539.724391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.724391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.262867 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.041 local terms energy: -149.295731 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -499.072033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.072033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.714028 (E_RNA) where: Base-Base interactions energy: -383.085 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.218 local terms energy: -116.410779 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -523.033276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.033276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.600554 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.124 local terms energy: -126.934442 where: bonds (distance) C4'-P energy: -9.861 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -46.855 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -460.074302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.074302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.906921 (E_RNA) where: Base-Base interactions energy: -345.685 where: short stacking energy: -125.157 Base-Backbone interact. energy: 0.456 local terms energy: -115.677351 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -577.525609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844784 (E_RNA) where: Base-Base interactions energy: -426.316 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.413 local terms energy: -151.115430 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -45.864 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -571.812780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.812780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918367 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.002 local terms energy: -154.559200 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -566.713250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504641 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.004 local terms energy: -157.443889 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.444 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: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -559.667340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.667340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.010682 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.000 local terms energy: -155.175671 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -555.570855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.570855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.857512 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.006 local terms energy: -139.991695 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -560.358612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.648159 (E_RNA) where: Base-Base interactions energy: -415.845 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.006 local terms energy: -144.797125 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -547.846058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.846058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.518050 (E_RNA) where: Base-Base interactions energy: -394.746 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.413 local terms energy: -153.358843 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -535.807721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.807721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.526283 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.038 local terms energy: -147.338619 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -49.878 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -472.485547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.485547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.344865 (E_RNA) where: Base-Base interactions energy: -348.254 where: short stacking energy: -125.921 Base-Backbone interact. energy: -0.134 local terms energy: -125.956870 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -463.538043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.538043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.588645 (E_RNA) where: Base-Base interactions energy: -350.594 where: short stacking energy: -126.736 Base-Backbone interact. energy: 0.180 local terms energy: -114.174629 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -37.778 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: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -584.928953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.109330 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.001 local terms energy: -164.864908 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -571.113585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.607401 (E_RNA) where: Base-Base interactions energy: -414.983 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.002 local terms energy: -156.622293 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -48.136 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: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -574.809712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203911 (E_RNA) where: Base-Base interactions energy: -410.486 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.001 local terms energy: -164.716707 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -562.297360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.297360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818799 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.042 local terms energy: -147.271362 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -551.774111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.774111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.176663 (E_RNA) where: Base-Base interactions energy: -398.823 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.014 local terms energy: -153.339134 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -556.919114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.919114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.165879 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.578 local terms energy: -151.228405 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -537.330183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.330183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.122385 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.002 local terms energy: -144.123025 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -522.411308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.411308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.822829 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.006 local terms energy: -119.671033 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -496.221149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.221149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.697191 (E_RNA) where: Base-Base interactions energy: -362.721 where: short stacking energy: -133.053 Base-Backbone interact. energy: -0.583 local terms energy: -133.393470 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -491.958900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.958900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.118843 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -137.565 Base-Backbone interact. energy: 2.141 local terms energy: -127.397272 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -590.029865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.029865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.408792 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.123 local terms energy: -160.718389 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.873 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -575.631737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.631737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.797172 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.000 local terms energy: -158.801374 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -51.528 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: 241 Temperature: 1.000000 Total energy: -570.843031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.843031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.143280 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.003 local terms energy: -161.348470 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -568.952482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.952482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.380639 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.000 local terms energy: -156.845987 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -547.481417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.481417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948507 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.004 local terms energy: -149.608211 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -559.139407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.139407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.597843 (E_RNA) where: Base-Base interactions energy: -398.387 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.019 local terms energy: -161.191912 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -543.530603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.530603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.110143 (E_RNA) where: Base-Base interactions energy: -395.345 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.001 local terms energy: -153.319541 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -493.773572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.773572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.344268 (E_RNA) where: Base-Base interactions energy: -361.565 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.291 local terms energy: -133.488169 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -527.175614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.175614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.550578 (E_RNA) where: Base-Base interactions energy: -378.290 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.002 local terms energy: -149.893573 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -501.240475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.240475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.653270 (E_RNA) where: Base-Base interactions energy: -364.181 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.002 local terms energy: -138.470425 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -575.235018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.235018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541033 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.002 local terms energy: -156.058073 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -582.281375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959568 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -165.101 Base-Backbone interact. energy: 0.056 local terms energy: -163.985373 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.399 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: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -563.172369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.172369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712013 (E_RNA) where: Base-Base interactions energy: -411.157 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.217 local terms energy: -156.316182 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.977 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -557.808225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.808225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.477660 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.123 local terms energy: -148.642650 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -558.399326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.399326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528448 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.004 local terms energy: -146.683382 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -49.744 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -547.283926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.283926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.140010 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.001 local terms energy: -154.391400 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -528.447328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.447328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.134885 (E_RNA) where: Base-Base interactions energy: -395.070 where: short stacking energy: -149.731 Base-Backbone interact. energy: 1.952 local terms energy: -136.016175 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -491.963820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.963820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.994938 (E_RNA) where: Base-Base interactions energy: -365.249 where: short stacking energy: -136.693 Base-Backbone interact. energy: -0.511 local terms energy: -128.106891 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -523.369181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.369181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.943301 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -141.735 Base-Backbone interact. energy: -0.223 local terms energy: -136.126259 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -45.527 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -476.762971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.762971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.300829 (E_RNA) where: Base-Base interactions energy: -366.070 where: short stacking energy: -127.172 Base-Backbone interact. energy: 2.208 local terms energy: -114.049124 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: 0.033 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -576.218739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.218739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.551099 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.002 local terms energy: -158.391912 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -572.955034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.955034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061890 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.052 local terms energy: -159.694481 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -573.384485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.384485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832313 (E_RNA) where: Base-Base interactions energy: -409.420 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.216 local terms energy: -164.196169 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -561.804905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.804905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.007665 (E_RNA) where: Base-Base interactions energy: -410.915 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.005 local terms energy: -151.087523 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -556.925460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.925460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154728 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.001 local terms energy: -152.570523 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -556.640507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.357704 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.001 local terms energy: -156.887139 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -527.123288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.123288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.976291 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.034 local terms energy: -150.062398 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -521.453396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.453396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.522539 (E_RNA) where: Base-Base interactions energy: -395.422 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.002 local terms energy: -127.098695 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -46.836 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: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -484.749757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.749757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.254361 (E_RNA) where: Base-Base interactions energy: -362.058 where: short stacking energy: -136.078 Base-Backbone interact. energy: -1.219 local terms energy: -123.976574 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -476.164904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.164904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.707822 (E_RNA) where: Base-Base interactions energy: -353.776 where: short stacking energy: -130.495 Base-Backbone interact. energy: -0.584 local terms energy: -123.277308 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -576.867256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.867256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153252 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.002 local terms energy: -170.866415 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -573.059567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.059567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.273577 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.041 local terms energy: -156.886704 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -569.370532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.873702 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.003 local terms energy: -153.538893 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -568.875304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028321 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.133 local terms energy: -161.089716 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -51.500 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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -545.562225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.562225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.841533 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.003 local terms energy: -141.849074 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -46.763 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -556.116934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.664340 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.005 local terms energy: -154.896745 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -49.519 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: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -537.409676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.409676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.529059 (E_RNA) where: Base-Base interactions energy: -396.749 where: short stacking energy: -152.330 Base-Backbone interact. energy: -0.218 local terms energy: -142.192383 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -529.843101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.843101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.332943 (E_RNA) where: Base-Base interactions energy: -386.926 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.007 local terms energy: -143.400034 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -496.911057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.814433 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -138.621 Base-Backbone interact. energy: 0.167 local terms energy: -121.736561 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -468.746494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.746494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.848056 (E_RNA) where: Base-Base interactions energy: -346.222 where: short stacking energy: -133.372 Base-Backbone interact. energy: 0.475 local terms energy: -124.100640 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -574.946503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.073189 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.001 local terms energy: -154.768032 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -572.267301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.267301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355446 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.001 local terms energy: -160.977454 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -565.820520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.820520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.011190 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.067 local terms energy: -161.595982 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.126 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -566.116879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.116879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.419888 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.043 local terms energy: -154.952457 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -565.056636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.056636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.364306 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.001 local terms energy: -152.817196 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -552.323222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.323222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.573369 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.002 local terms energy: -141.649324 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -549.258231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.258231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.948430 (E_RNA) where: Base-Base interactions energy: -404.322 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.003 local terms energy: -145.624029 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -529.184826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.184826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.746970 (E_RNA) where: Base-Base interactions energy: -386.527 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.138 local terms energy: -143.081436 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -50.209 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -494.246346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.246346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.642904 (E_RNA) where: Base-Base interactions energy: -365.335 where: short stacking energy: -130.695 Base-Backbone interact. energy: -0.450 local terms energy: -128.858308 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -451.700614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.700614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566513 (E_RNA) where: Base-Base interactions energy: -333.035 where: short stacking energy: -120.363 Base-Backbone interact. energy: -0.275 local terms energy: -121.264214 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -574.482101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.482101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.391110 (E_RNA) where: Base-Base interactions energy: -411.618 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.001 local terms energy: -163.772033 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.800 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -578.274598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.274598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.807361 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.045 local terms energy: -155.106009 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -564.145899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.145899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.273203 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.001 local terms energy: -149.832637 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -552.057150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.057150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367945 (E_RNA) where: Base-Base interactions energy: -402.125 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.003 local terms energy: -152.932109 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -567.728933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.728933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021020 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.000 local terms energy: -159.853742 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -548.078861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.078861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.204222 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.007 local terms energy: -142.478467 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -541.972660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.972660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.256095 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.004 local terms energy: -148.060317 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -526.859268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.859268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.255132 (E_RNA) where: Base-Base interactions energy: -391.404 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.019 local terms energy: -137.124446 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -505.767000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.767000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.739548 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -143.268 Base-Backbone interact. energy: 0.007 local terms energy: -121.351086 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -42.032 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: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -455.602416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.602416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.727506 (E_RNA) where: Base-Base interactions energy: -330.603 where: short stacking energy: -124.785 Base-Backbone interact. energy: 4.356 local terms energy: -132.480610 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -37.107 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -588.258667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.258667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.768740 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.125 local terms energy: -159.004822 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.941 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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -578.533317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.533317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.172371 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.323 local terms energy: -160.433397 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -568.869363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.869363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.405658 (E_RNA) where: Base-Base interactions energy: -416.359 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.001 local terms energy: -153.044874 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -571.945242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.945242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.147119 (E_RNA) where: Base-Base interactions energy: -419.511 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.082 local terms energy: -152.553686 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -555.833504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.833504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.351399 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.014 local terms energy: -148.488293 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -550.894925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.894925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.181114 (E_RNA) where: Base-Base interactions energy: -402.705 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.698 local terms energy: -147.778766 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -548.479230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.479230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.534193 (E_RNA) where: Base-Base interactions energy: -405.556 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.004 local terms energy: -143.974729 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -49.110 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: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -525.899710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.899710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.312295 (E_RNA) where: Base-Base interactions energy: -384.678 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.039 local terms energy: -142.252508 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -498.733406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.733406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.468409 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -138.069 Base-Backbone interact. energy: 2.044 local terms energy: -124.952158 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -465.614750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.614750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.791640 (E_RNA) where: Base-Base interactions energy: -343.252 where: short stacking energy: -122.135 Base-Backbone interact. energy: -0.538 local terms energy: -123.001079 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -39.727 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -584.860746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.860746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.190902 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.011 local terms energy: -162.441180 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.033 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: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -579.101773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.101773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.313656 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.007 local terms energy: -161.773143 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.563 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -567.776008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.776008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.016565 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.002 local terms energy: -153.061836 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.254 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -560.700291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.819498 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.004 local terms energy: -162.699448 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -555.653001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.653001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672847 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.002 local terms energy: -151.997066 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -50.081 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -556.231552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.231552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.608523 (E_RNA) where: Base-Base interactions energy: -405.419 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.013 local terms energy: -151.176598 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -550.570948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.570948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955689 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.001 local terms energy: -149.666383 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -525.201710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.201710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.653002 (E_RNA) where: Base-Base interactions energy: -386.014 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.114 local terms energy: -139.524734 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -478.483200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.483200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.440158 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -131.993 Base-Backbone interact. energy: 4.732 local terms energy: -114.970229 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -483.851511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.851511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.820951 (E_RNA) where: Base-Base interactions energy: -358.257 where: short stacking energy: -129.585 Base-Backbone interact. energy: -0.214 local terms energy: -127.150268 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -596.701476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.701476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.943330 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.015 local terms energy: -171.882255 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -52.502 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -583.554057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.911017 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.004 local terms energy: -164.725185 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.877 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: 249 Temperature: 1.000000 Total energy: -563.872578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.080858 (E_RNA) where: Base-Base interactions energy: -408.830 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.001 local terms energy: -155.250392 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -560.712131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.712131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.366988 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.480 local terms energy: -152.184012 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -555.402300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806284 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.001 local terms energy: -151.539645 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.712 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -538.724405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.724405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.561178 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.582 local terms energy: -141.813362 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -540.325851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.325851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.169852 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.055 local terms energy: -157.178043 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -509.264779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.264779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.686114 (E_RNA) where: Base-Base interactions energy: -373.345 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.330 local terms energy: -137.010753 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -523.267318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.267318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.706359 (E_RNA) where: Base-Base interactions energy: -387.306 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.015 local terms energy: -136.384877 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -47.350 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -470.765453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.765453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.550343 (E_RNA) where: Base-Base interactions energy: -347.316 where: short stacking energy: -121.311 Base-Backbone interact. energy: -0.037 local terms energy: -125.197517 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -585.144022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.144022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749165 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.000 local terms energy: -164.550208 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.143 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: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -580.810587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.810587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884908 (E_RNA) where: Base-Base interactions energy: -419.815 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.001 local terms energy: -161.068520 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -574.853413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.853413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129743 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.009 local terms energy: -159.401376 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -567.583214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.583214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414637 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.001 local terms energy: -156.560988 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -543.451460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.152545 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.002 local terms energy: -148.861572 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -545.520118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.520118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.213921 (E_RNA) where: Base-Base interactions energy: -400.904 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.001 local terms energy: -145.338402 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -546.751374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702573 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.001 local terms energy: -144.052839 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -493.024821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.024821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.954292 (E_RNA) where: Base-Base interactions energy: -346.035 where: short stacking energy: -131.278 Base-Backbone interact. energy: 0.010 local terms energy: -150.548391 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -525.581384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.581384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.892184 (E_RNA) where: Base-Base interactions energy: -382.151 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.004 local terms energy: -143.742358 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -477.222529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.222529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.563831 (E_RNA) where: Base-Base interactions energy: -356.317 where: short stacking energy: -130.099 Base-Backbone interact. energy: 1.058 local terms energy: -128.322407 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -582.083083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.083083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.388686 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.002 local terms energy: -161.190527 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -578.984179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.572200 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.034 local terms energy: -165.430470 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -563.784319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.784319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169138 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.280 local terms energy: -160.463943 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -51.102 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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -566.355404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792771 (E_RNA) where: Base-Base interactions energy: -420.040 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.003 local terms energy: -146.749865 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.071 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: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -549.191039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.191039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.109382 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.022 local terms energy: -153.374970 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.038 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -548.883419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.123060 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.175 local terms energy: -134.466221 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -539.959347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.959347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.907226 (E_RNA) where: Base-Base interactions energy: -389.048 where: short stacking energy: -151.601 Base-Backbone interact. energy: 1.369 local terms energy: -153.228673 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -529.080316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.080316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.785446 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.065 local terms energy: -141.814295 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -487.631066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.631066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.917385 (E_RNA) where: Base-Base interactions energy: -358.637 where: short stacking energy: -135.818 Base-Backbone interact. energy: 1.951 local terms energy: -134.554921 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -485.564434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.564434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.639851 (E_RNA) where: Base-Base interactions energy: -357.801 where: short stacking energy: -133.193 Base-Backbone interact. energy: -0.061 local terms energy: -130.595658 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -588.286900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.286900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.514828 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.000 local terms energy: -166.969881 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -574.668963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.668963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198639 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.597 local terms energy: -164.960666 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -571.525304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.525304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.705237 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.007 local terms energy: -158.591967 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -553.331353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.331353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.545183 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.023 local terms energy: -147.335261 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -552.375325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.375325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.666375 (E_RNA) where: Base-Base interactions energy: -400.832 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.001 local terms energy: -151.833206 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -543.517052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.517052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.707194 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.000 local terms energy: -148.620103 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -546.373981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.373981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.603968 (E_RNA) where: Base-Base interactions energy: -405.555 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.020 local terms energy: -141.108792 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -540.276583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.276583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.539228 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.050 local terms energy: -141.171348 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -46.708 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: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -505.660816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.660816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.525368 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.193 local terms energy: -134.109806 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -483.533476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.533476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.044985 (E_RNA) where: Base-Base interactions energy: -356.174 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.672 local terms energy: -129.282914 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -588.425352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.425352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.801737 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.082 local terms energy: -167.937112 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.771 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: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -577.577587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.577587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837608 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -165.792 Base-Backbone interact. energy: 0.352 local terms energy: -154.648435 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -52.389 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: 253 Temperature: 1.000000 Total energy: -564.136682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.136682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.721766 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.003 local terms energy: -152.476630 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -552.536292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.773433 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.001 local terms energy: -155.962650 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -557.833983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.011921 (E_RNA) where: Base-Base interactions energy: -405.038 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.003 local terms energy: -152.971280 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -50.642 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -551.058135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.058135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.456007 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.004 local terms energy: -150.120112 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -49.236 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -540.685384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.685384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.132040 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.059 local terms energy: -145.618537 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -540.070334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.070334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.165265 (E_RNA) where: Base-Base interactions energy: -390.301 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.424 local terms energy: -149.439801 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -495.895343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.360694 (E_RNA) where: Base-Base interactions energy: -369.951 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.394 local terms energy: -126.192007 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -504.028255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.028255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.583914 (E_RNA) where: Base-Base interactions energy: -369.185 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.438 local terms energy: -136.183280 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -587.996941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.996941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.159336 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.003 local terms energy: -167.999923 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -581.739771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.739771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.932393 (E_RNA) where: Base-Base interactions energy: -419.853 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.157 local terms energy: -162.788589 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -561.757350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.757350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.785563 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.001 local terms energy: -148.644711 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -567.504645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.504645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.946388 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.008 local terms energy: -156.363029 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -48.978 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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -554.607855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.607855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176210 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.001 local terms energy: -150.831532 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -49.890 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: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -549.700465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.700465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.235024 (E_RNA) where: Base-Base interactions energy: -398.007 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.039 local terms energy: -152.189117 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -531.577316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.577316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055860 (E_RNA) where: Base-Base interactions energy: -393.078 where: short stacking energy: -146.361 Base-Backbone interact. energy: 0.334 local terms energy: -139.312030 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.523 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -538.510211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.271754 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.165 local terms energy: -146.269597 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -482.926637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.926637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097439 (E_RNA) where: Base-Base interactions energy: -361.568 where: short stacking energy: -139.052 Base-Backbone interact. energy: -0.169 local terms energy: -122.360086 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -483.587492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.587492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.497914 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -140.800 Base-Backbone interact. energy: 0.589 local terms energy: -114.459285 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -580.507833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155060 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.003 local terms energy: -158.945155 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -564.825463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.121247 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.602 local terms energy: -154.709552 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.845 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -563.717044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.717044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.038365 (E_RNA) where: Base-Base interactions energy: -415.850 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.002 local terms energy: -148.831944 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -569.206959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.206959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.381331 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.123 local terms energy: -148.255931 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -560.289293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017470 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.001 local terms energy: -154.266412 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.879 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: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -545.641580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.021628 (E_RNA) where: Base-Base interactions energy: -390.464 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.030 local terms energy: -155.527290 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -536.722295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.722295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.986280 (E_RNA) where: Base-Base interactions energy: -392.719 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.002 local terms energy: -144.265027 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -547.561783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032016 (E_RNA) where: Base-Base interactions energy: -393.605 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.003 local terms energy: -154.423536 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -466.814211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.814211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.805633 (E_RNA) where: Base-Base interactions energy: -352.574 where: short stacking energy: -128.604 Base-Backbone interact. energy: 2.339 local terms energy: -120.661436 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -462.288026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.288026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.352618 (E_RNA) where: Base-Base interactions energy: -338.069 where: short stacking energy: -119.314 Base-Backbone interact. energy: -0.225 local terms energy: -129.024461 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -585.430981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.430981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.542476 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.179 local terms energy: -158.795257 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -569.156850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.156850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.279450 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.032 local terms energy: -160.068230 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.775 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -568.235423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.235423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.721235 (E_RNA) where: Base-Base interactions energy: -408.099 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.003 local terms energy: -160.619245 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -50.108 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: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -566.844936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.844936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.235754 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.241 local terms energy: -146.235507 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -561.764295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.136989 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.004 local terms energy: -152.165752 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -558.362478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.362478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204981 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.257 local terms energy: -159.207308 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -532.227313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.227313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.630389 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.002 local terms energy: -138.010596 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -528.060862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.060862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891828 (E_RNA) where: Base-Base interactions energy: -388.277 where: short stacking energy: -148.254 Base-Backbone interact. energy: -0.224 local terms energy: -140.390692 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -463.921467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.921467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.176845 (E_RNA) where: Base-Base interactions energy: -336.948 where: short stacking energy: -128.041 Base-Backbone interact. energy: 0.302 local terms energy: -129.531420 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -473.799930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.799930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.428902 (E_RNA) where: Base-Base interactions energy: -357.245 where: short stacking energy: -138.530 Base-Backbone interact. energy: 2.085 local terms energy: -120.269326 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -38.231 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -586.410065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.602062 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -160.918 Base-Backbone interact. energy: 2.163 local terms energy: -166.467593 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.889 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -580.583685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742279 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.001 local terms energy: -159.855769 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -570.353181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.353181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953704 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.006 local terms energy: -155.860490 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -52.204 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -566.042484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.042484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630429 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.576 local terms energy: -148.088771 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -553.079610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.079610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.226208 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.010 local terms energy: -144.293243 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.125 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: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -551.727484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.727484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.176488 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.047 local terms energy: -146.909210 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -539.806616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.806616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.294583 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -153.343 Base-Backbone interact. energy: -0.314 local terms energy: -137.952604 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -49.270 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: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -527.067643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.067643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.381180 (E_RNA) where: Base-Base interactions energy: -390.076 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.007 local terms energy: -138.402976 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -470.283379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.283379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.393696 (E_RNA) where: Base-Base interactions energy: -352.091 where: short stacking energy: -124.210 Base-Backbone interact. energy: 1.133 local terms energy: -122.436243 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -39.529 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: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -486.602772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.602772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.558449 (E_RNA) where: Base-Base interactions energy: -355.509 where: short stacking energy: -132.981 Base-Backbone interact. energy: 0.545 local terms energy: -132.594207 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -40.238 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -587.500823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.500823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.755010 (E_RNA) where: Base-Base interactions energy: -422.279 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.158 local terms energy: -165.318125 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -576.407356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.407356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.668070 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.002 local terms energy: -167.451182 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -48.795 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -567.772612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.123129 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.001 local terms energy: -163.742970 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -555.248152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.248152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.397635 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.131 local terms energy: -150.984124 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -561.015714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.533492 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.001 local terms energy: -153.828947 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -550.278360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088980 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.011 local terms energy: -149.112729 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -545.574799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.574799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795227 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.015 local terms energy: -146.632369 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -540.199204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.199204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.650350 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.241 local terms energy: -138.385223 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -497.635081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.635081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.539155 (E_RNA) where: Base-Base interactions energy: -361.815 where: short stacking energy: -132.480 Base-Backbone interact. energy: -0.232 local terms energy: -136.492627 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -36.256 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -460.924162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.924162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.274361 (E_RNA) where: Base-Base interactions energy: -334.994 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.343 local terms energy: -126.937687 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -583.395767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.395767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.923019 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.000 local terms energy: -172.196887 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -576.380791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897007 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.004 local terms energy: -160.912385 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.117 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -562.503846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.989167 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.002 local terms energy: -147.341270 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.501 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: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -564.839157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.839157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091708 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.043 local terms energy: -161.240620 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -548.881140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.059095 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.136 local terms energy: -152.650478 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -50.374 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -545.160390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.160390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.685555 (E_RNA) where: Base-Base interactions energy: -397.747 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.284 local terms energy: -147.654180 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -538.747435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.747435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072595 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.001 local terms energy: -142.714290 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -488.400129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.400129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.255226 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.592 local terms energy: -117.084709 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -524.304872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.304872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.660673 (E_RNA) where: Base-Base interactions energy: -391.161 where: short stacking energy: -146.598 Base-Backbone interact. energy: -0.001 local terms energy: -133.498338 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -463.012880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.012880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.257304 (E_RNA) where: Base-Base interactions energy: -348.011 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.051 local terms energy: -119.242560 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -576.060456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083324 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.134 local terms energy: -161.521572 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.520 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -571.375439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.375439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619506 (E_RNA) where: Base-Base interactions energy: -413.513 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.042 local terms energy: -158.064550 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -572.599473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999901 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.044 local terms energy: -156.954032 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -51.949 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: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -569.389855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.389855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553968 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.011 local terms energy: -156.706059 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -558.546658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.546658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.684657 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.002 local terms energy: -149.763400 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.585 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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -548.712308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.712308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179489 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.291 local terms energy: -145.210454 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -51.359 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: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -538.167937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.167937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.767522 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -153.793 Base-Backbone interact. energy: -1.242 local terms energy: -147.896749 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -523.047814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.047814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.479960 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -135.893 Base-Backbone interact. energy: -0.449 local terms energy: -150.765292 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -40.861 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: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -526.400737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.400737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.280783 (E_RNA) where: Base-Base interactions energy: -382.101 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.002 local terms energy: -145.178069 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -457.591754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.591754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.404087 (E_RNA) where: Base-Base interactions energy: -338.408 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.806 local terms energy: -120.410284 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -579.959823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277790 (E_RNA) where: Base-Base interactions energy: -415.194 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.001 local terms energy: -165.083411 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.505 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -571.835864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149613 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.123 local terms energy: -162.254038 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -48.639 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -571.842281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.458923 (E_RNA) where: Base-Base interactions energy: -404.114 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.001 local terms energy: -168.343600 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -571.516184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765343 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.123 local terms energy: -161.042997 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -51.995 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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -555.633096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.633096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.135595 (E_RNA) where: Base-Base interactions energy: -401.050 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.003 local terms energy: -155.082247 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -562.520788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.520788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.881868 (E_RNA) where: Base-Base interactions energy: -404.792 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.009 local terms energy: -158.080071 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -536.965566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.965566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.542790 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.001 local terms energy: -144.086326 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -540.191962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.191962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531376 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -151.999 Base-Backbone interact. energy: -0.001 local terms energy: -136.700009 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -48.012 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: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -476.495428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.495428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.741110 (E_RNA) where: Base-Base interactions energy: -348.076 where: short stacking energy: -131.941 Base-Backbone interact. energy: 1.496 local terms energy: -131.987138 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -464.963814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.963814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316314 (E_RNA) where: Base-Base interactions energy: -346.785 where: short stacking energy: -135.559 Base-Backbone interact. energy: -0.342 local terms energy: -123.842432 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -585.049387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.049387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.393005 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.002 local terms energy: -170.311280 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -566.620726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.620726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307781 (E_RNA) where: Base-Base interactions energy: -404.539 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.002 local terms energy: -162.767256 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.328 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -574.923833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.923833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323227 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.004 local terms energy: -162.427427 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -48.106 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -558.242738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.242738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.668968 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.429 local terms energy: -153.534161 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -556.854640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.854640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.115376 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.212 local terms energy: -151.020856 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -550.990303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.990303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.349427 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.001 local terms energy: -141.576397 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -541.471200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.471200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.167390 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.045 local terms energy: -143.091667 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -524.216155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.216155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.587116 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.239 local terms energy: -138.589992 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -469.404289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.404289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.011618 (E_RNA) where: Base-Base interactions energy: -343.610 where: short stacking energy: -117.158 Base-Backbone interact. energy: 0.854 local terms energy: -129.255589 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -443.301894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.301894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.483635 (E_RNA) where: Base-Base interactions energy: -327.966 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.207 local terms energy: -123.484481 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -609.041284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.041284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.336010 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.001 local terms energy: -172.088693 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -571.458992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.458992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696162 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.014 local terms energy: -160.285391 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -553.964119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.964119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.158757 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -149.104 Base-Backbone interact. energy: 0.386 local terms energy: -152.089706 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -562.452214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.452214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.084201 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.130 local terms energy: -150.131750 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -559.669004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.994059 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.238 local terms energy: -151.124636 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -551.077685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.077685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.438520 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.006 local terms energy: -152.050352 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -550.832867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.832867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.675605 (E_RNA) where: Base-Base interactions energy: -389.083 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.168 local terms energy: -162.424599 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -483.018369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.018369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.593125 (E_RNA) where: Base-Base interactions energy: -351.170 where: short stacking energy: -130.230 Base-Backbone interact. energy: -0.066 local terms energy: -132.357257 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -522.945001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.945001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.354651 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -139.417 Base-Backbone interact. energy: -0.002 local terms energy: -143.520869 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -438.077392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.077392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.502350 (E_RNA) where: Base-Base interactions energy: -321.322 where: short stacking energy: -128.452 Base-Backbone interact. energy: 2.780 local terms energy: -125.351577 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -577.776585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.776585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.907605 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.631 local terms energy: -160.074663 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -585.752658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.752658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852867 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.239 local terms energy: -160.849528 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -574.354585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.354585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.654287 (E_RNA) where: Base-Base interactions energy: -408.932 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.000 local terms energy: -165.840786 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -548.748012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.748012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.504426 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -156.856 Base-Backbone interact. energy: 0.162 local terms energy: -139.301227 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -46.791 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -554.764673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.764673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.406269 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.002 local terms energy: -146.031780 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -542.354795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.003279 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.004 local terms energy: -140.214670 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -47.489 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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -549.539940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.539940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.080831 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.180 local terms energy: -149.461140 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -483.748547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.235813 (E_RNA) where: Base-Base interactions energy: -359.763 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.686 local terms energy: -123.786963 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -534.239977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.239977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.671102 (E_RNA) where: Base-Base interactions energy: -396.104 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.217 local terms energy: -138.349504 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -460.996237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.996237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.059511 (E_RNA) where: Base-Base interactions energy: -348.496 where: short stacking energy: -129.118 Base-Backbone interact. energy: 0.102 local terms energy: -117.790885 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -582.924172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036707 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.123 local terms energy: -168.941211 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -580.041863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.258833 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.001 local terms energy: -163.527879 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -52.070 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: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -577.464790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.464790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.549298 (E_RNA) where: Base-Base interactions energy: -409.060 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.001 local terms energy: -168.619317 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -561.442585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.442585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.104638 (E_RNA) where: Base-Base interactions energy: -400.742 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.498 local terms energy: -160.864244 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.010 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -550.568041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.568041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.219369 (E_RNA) where: Base-Base interactions energy: -400.397 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.004 local terms energy: -150.817901 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -49.356 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -552.575480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.575480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.750152 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.240 local terms energy: -148.246519 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.005 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: 265 Temperature: 1.200000 Total energy: -528.051533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.051533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.564579 (E_RNA) where: Base-Base interactions energy: -393.097 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.001 local terms energy: -135.466976 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -543.054732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.054732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554801 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.158 local terms energy: -158.304479 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -480.162513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.162513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.921731 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -139.465 Base-Backbone interact. energy: 1.256 local terms energy: -114.271539 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -398.978768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.978768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.800228 (E_RNA) where: Base-Base interactions energy: -291.864 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.562 local terms energy: -114.915453 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -588.222814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.222814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.449012 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.001 local terms energy: -161.258986 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -48.903 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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -570.672775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.672775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.957042 (E_RNA) where: Base-Base interactions energy: -419.025 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.001 local terms energy: -152.184846 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -571.219549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.219549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.967815 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.002 local terms energy: -165.874032 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -52.247 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: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -553.769357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.769357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.380975 (E_RNA) where: Base-Base interactions energy: -398.699 where: short stacking energy: -153.185 Base-Backbone interact. energy: -0.343 local terms energy: -155.481068 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -568.208463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.208463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631000 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.015 local terms energy: -157.849878 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -52.657 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -545.035454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.035454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.399798 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.009 local terms energy: -139.630765 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.805 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -543.948417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.948417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296819 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.001 local terms energy: -156.974149 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -535.412060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.412060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.636448 (E_RNA) where: Base-Base interactions energy: -391.042 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.081 local terms energy: -144.513908 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -487.882077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.882077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.727053 (E_RNA) where: Base-Base interactions energy: -363.340 where: short stacking energy: -138.299 Base-Backbone interact. energy: -1.383 local terms energy: -124.003328 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -42.954 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: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -431.638642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.638642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.741758 (E_RNA) where: Base-Base interactions energy: -320.271 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.113 local terms energy: -114.808479 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -576.599470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.599470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983200 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.001 local terms energy: -161.740501 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -46.310 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: 267 Temperature: 0.950000 Total energy: -577.555057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918847 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.239 local terms energy: -161.442120 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -565.129475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.129475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.275244 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.001 local terms energy: -146.391655 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -565.603642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.603642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.818266 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.010 local terms energy: -157.873947 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -558.201610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.201610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702043 (E_RNA) where: Base-Base interactions energy: -404.316 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.280 local terms energy: -154.105755 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -47.983 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: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -556.782461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176115 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -151.295 Base-Backbone interact. energy: -0.003 local terms energy: -157.792063 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -47.945 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -548.648713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.648713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.158013 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.003 local terms energy: -134.122540 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -476.877140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.877140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.159358 (E_RNA) where: Base-Base interactions energy: -344.112 where: short stacking energy: -130.354 Base-Backbone interact. energy: 1.280 local terms energy: -135.326995 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -516.048446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.048446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.050715 (E_RNA) where: Base-Base interactions energy: -389.441 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.004 local terms energy: -127.604983 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -426.260863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.260863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.761563 (E_RNA) where: Base-Base interactions energy: -330.655 where: short stacking energy: -125.521 Base-Backbone interact. energy: 0.873 local terms energy: -101.380749 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -580.866174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.866174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.093536 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.001 local terms energy: -164.962997 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.515 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -574.007777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.007777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.384885 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.004 local terms energy: -150.018692 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -568.687773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.687773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.977155 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.005 local terms energy: -156.587657 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -558.024347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.024347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.451984 (E_RNA) where: Base-Base interactions energy: -407.477 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.182 local terms energy: -151.085962 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -551.543892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.543892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952740 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.047 local terms energy: -150.474333 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -546.342801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.765816 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.002 local terms energy: -148.012314 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -549.736336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550762 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.000 local terms energy: -154.147115 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -495.912507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.912507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.820502 (E_RNA) where: Base-Base interactions energy: -365.713 where: short stacking energy: -139.700 Base-Backbone interact. energy: -1.355 local terms energy: -130.752060 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -524.751363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.751363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.709399 (E_RNA) where: Base-Base interactions energy: -387.770 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.007 local terms energy: -139.859332 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -401.007059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.007059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.955995 (E_RNA) where: Base-Base interactions energy: -280.937 where: short stacking energy: -110.120 Base-Backbone interact. energy: 0.434 local terms energy: -124.453051 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -34.355 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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -584.965865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.965865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.235096 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.000 local terms energy: -160.568513 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.136 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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -581.685294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.685294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.042153 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.003 local terms energy: -165.513939 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.624 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: 269 Temperature: 1.000000 Total energy: -574.034471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.034471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.172072 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.002 local terms energy: -155.712987 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.346 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -562.814621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.814621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.546880 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.015 local terms energy: -154.779908 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -562.340608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.703719 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.001 local terms energy: -143.816694 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -558.547541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.547541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.747252 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.015 local terms energy: -146.248526 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -543.720702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.720702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.496307 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.002 local terms energy: -138.707679 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -534.052999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.052999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.418814 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.588 local terms energy: -135.957884 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -479.253011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.253011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.269265 (E_RNA) where: Base-Base interactions energy: -345.297 where: short stacking energy: -136.849 Base-Backbone interact. energy: 0.684 local terms energy: -135.656686 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -401.956925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.956925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.528510 (E_RNA) where: Base-Base interactions energy: -306.669 where: short stacking energy: -109.324 Base-Backbone interact. energy: 0.125 local terms energy: -102.984694 where: bonds (distance) C4'-P energy: -10.022 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -581.418915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.418915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.560691 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.212 local terms energy: -169.581306 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -583.349349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.349349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508288 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.003 local terms energy: -162.857439 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -573.339553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.339553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836623 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -162.146 Base-Backbone interact. energy: 0.011 local terms energy: -160.709277 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -566.022148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.296122 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.024 local terms energy: -156.645049 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -559.538645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.877802 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.007 local terms energy: -156.193123 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -540.260749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.260749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811153 (E_RNA) where: Base-Base interactions energy: -403.007 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.061 local terms energy: -137.743490 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -50.127 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: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -532.808408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.808408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638118 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -144.048 Base-Backbone interact. energy: -0.011 local terms energy: -151.302629 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -548.179677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.179677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.015556 (E_RNA) where: Base-Base interactions energy: -389.793 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.452 local terms energy: -158.770664 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -477.217138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.217138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.819011 (E_RNA) where: Base-Base interactions energy: -348.949 where: short stacking energy: -130.643 Base-Backbone interact. energy: -0.502 local terms energy: -128.368463 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -414.818760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.818760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.076669 (E_RNA) where: Base-Base interactions energy: -307.472 where: short stacking energy: -118.762 Base-Backbone interact. energy: -0.256 local terms energy: -112.667483 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -581.836697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.836697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310322 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.002 local terms energy: -162.802409 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -577.437104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933480 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.002 local terms energy: -163.205403 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -571.320342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.320342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.423333 (E_RNA) where: Base-Base interactions energy: -410.367 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.366 local terms energy: -160.690232 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -574.555000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.555000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645647 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.000 local terms energy: -157.946622 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -548.780031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.780031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.340622 (E_RNA) where: Base-Base interactions energy: -392.003 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.049 local terms energy: -157.288827 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -548.103371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.103371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.539359 (E_RNA) where: Base-Base interactions energy: -408.709 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.001 local terms energy: -139.828696 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -48.293 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: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -530.332345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.332345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003002 (E_RNA) where: Base-Base interactions energy: -386.525 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.135 local terms energy: -146.391707 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -547.264959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.264959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.549487 (E_RNA) where: Base-Base interactions energy: -392.737 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.281 local terms energy: -154.531889 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -461.396936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.396936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.172269 (E_RNA) where: Base-Base interactions energy: -345.913 where: short stacking energy: -130.378 Base-Backbone interact. energy: 1.654 local terms energy: -119.913079 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -417.698430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.698430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.821268 (E_RNA) where: Base-Base interactions energy: -311.462 where: short stacking energy: -114.864 Base-Backbone interact. energy: 0.521 local terms energy: -110.879602 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -581.384575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686692 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.001 local terms energy: -158.992476 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.550 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -574.933373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.933373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.206552 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.005 local terms energy: -160.310124 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -49.205 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -570.933586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.943078 (E_RNA) where: Base-Base interactions energy: -415.952 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.025 local terms energy: -154.966652 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -564.626219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.626219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.462987 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.004 local terms energy: -157.499099 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -553.158382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.158382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321788 (E_RNA) where: Base-Base interactions energy: -408.361 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.004 local terms energy: -144.956967 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -49.502 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: 272 Temperature: 1.150000 Total energy: -562.700989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.700989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001673 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -161.857 Base-Backbone interact. energy: 0.331 local terms energy: -154.555980 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -551.308899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.308899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.739743 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.001 local terms energy: -142.028725 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -523.897063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.897063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.368753 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -144.722 Base-Backbone interact. energy: -0.010 local terms energy: -142.089953 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -472.472764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.472764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.962812 (E_RNA) where: Base-Base interactions energy: -348.737 where: short stacking energy: -132.409 Base-Backbone interact. energy: 1.408 local terms energy: -125.633940 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -39.257 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -420.400704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.400704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.727535 (E_RNA) where: Base-Base interactions energy: -309.533 where: short stacking energy: -112.644 Base-Backbone interact. energy: -0.026 local terms energy: -117.168372 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -574.578833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.309596 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.004 local terms energy: -163.619241 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -48.823 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: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -569.794164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.794164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.047655 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.013 local terms energy: -157.466318 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -573.638494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.638494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856431 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.074 local terms energy: -159.983189 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -565.544364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.544364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.721617 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.123 local terms energy: -156.645370 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -46.295 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -552.103520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.103520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.661819 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.002 local terms energy: -156.267488 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.492 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -546.118375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.118375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.640704 (E_RNA) where: Base-Base interactions energy: -407.831 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.002 local terms energy: -138.807704 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -536.840768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.840768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.504757 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.001 local terms energy: -139.816092 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -531.786754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.786754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.169803 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.044 local terms energy: -144.596880 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -484.470491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.470491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.733006 (E_RNA) where: Base-Base interactions energy: -356.643 where: short stacking energy: -128.854 Base-Backbone interact. energy: -0.370 local terms energy: -128.719679 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -421.447858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.447858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.301551 (E_RNA) where: Base-Base interactions energy: -311.481 where: short stacking energy: -117.225 Base-Backbone interact. energy: 4.824 local terms energy: -118.644304 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -578.805219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.805219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.327085 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.412 local terms energy: -161.382268 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -47.544 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -577.439967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.439967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.769366 (E_RNA) where: Base-Base interactions energy: -412.653 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.001 local terms energy: -165.115909 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -572.071949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.071949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.677099 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.000 local terms energy: -155.157348 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.896 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -562.474352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885222 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.017 local terms energy: -156.601272 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -557.308984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.308984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615841 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.004 local terms energy: -152.155132 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -554.685047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.076290 (E_RNA) where: Base-Base interactions energy: -406.665 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.008 local terms energy: -148.402932 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.030 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -533.315877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.315877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.136852 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.486 local terms energy: -144.076891 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -48.108 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: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -544.670086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.670086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.201289 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.246 local terms energy: -135.999259 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -494.101709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.101709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.033934 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -146.370 Base-Backbone interact. energy: 0.422 local terms energy: -123.654453 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -457.914369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.914369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.547216 (E_RNA) where: Base-Base interactions energy: -333.851 where: short stacking energy: -122.156 Base-Backbone interact. energy: 1.449 local terms energy: -127.144743 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -37.876 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: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -578.949584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.949584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423964 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.001 local terms energy: -155.441881 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -578.380008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769836 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.163 local terms energy: -160.516300 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -48.881 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -575.727892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.727892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823853 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.124 local terms energy: -153.818073 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -570.338773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.704160 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.001 local terms energy: -150.296648 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -554.047411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.530992 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.023 local terms energy: -155.530043 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -553.706950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976456 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.249 local terms energy: -152.494255 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -540.301758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.647962 (E_RNA) where: Base-Base interactions energy: -395.330 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.240 local terms energy: -145.077461 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -520.504800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.504800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.909487 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -135.849 Base-Backbone interact. energy: -0.529 local terms energy: -139.612482 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -494.540616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.540616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.211551 (E_RNA) where: Base-Base interactions energy: -358.442 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.503 local terms energy: -136.267110 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -451.587210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.587210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.743617 (E_RNA) where: Base-Base interactions energy: -332.029 where: short stacking energy: -130.493 Base-Backbone interact. energy: 0.386 local terms energy: -123.480144 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -583.516686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.516686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.659322 (E_RNA) where: Base-Base interactions energy: -429.485 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.122 local terms energy: -154.051698 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -581.797691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.797691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046434 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.587 local terms energy: -158.917035 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.511 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -578.497514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.497514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972572 (E_RNA) where: Base-Base interactions energy: -418.269 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.043 local terms energy: -160.660517 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -567.348459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.348459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553263 (E_RNA) where: Base-Base interactions energy: -408.544 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.001 local terms energy: -159.008162 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -568.069671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.069671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.677163 (E_RNA) where: Base-Base interactions energy: -417.039 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.000 local terms energy: -152.807260 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -546.866621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.866621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.225463 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -150.907 Base-Backbone interact. energy: 1.397 local terms energy: -145.180418 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -539.643407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.643407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.978035 (E_RNA) where: Base-Base interactions energy: -395.908 where: short stacking energy: -152.876 Base-Backbone interact. energy: -0.311 local terms energy: -143.842409 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -527.059934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.059934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.661280 (E_RNA) where: Base-Base interactions energy: -382.561 where: short stacking energy: -139.696 Base-Backbone interact. energy: -0.004 local terms energy: -145.096353 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -48.295 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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -459.895245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.895245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.539252 (E_RNA) where: Base-Base interactions energy: -343.097 where: short stacking energy: -128.948 Base-Backbone interact. energy: -0.775 local terms energy: -122.091629 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -470.641643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.641643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.336570 (E_RNA) where: Base-Base interactions energy: -351.567 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.337 local terms energy: -119.432468 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -37.659 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: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -578.275772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.275772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.549459 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.001 local terms energy: -163.629758 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.436 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -578.636124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145691 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.575 local terms energy: -163.377818 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -46.885 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -563.449843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840637 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -148.981 Base-Backbone interact. energy: -0.156 local terms energy: -160.912263 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.070 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: 277 Temperature: 1.050000 Total energy: -561.589501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.589501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.296893 (E_RNA) where: Base-Base interactions energy: -411.920 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.005 local terms energy: -151.844691 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -566.330103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.330103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.560648 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.034 local terms energy: -153.069935 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -551.461050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.461050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.755486 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.002 local terms energy: -152.785976 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -541.808935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.808935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.484360 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.002 local terms energy: -149.808569 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -531.251659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.251659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.513201 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -144.476 Base-Backbone interact. energy: -0.048 local terms energy: -139.752744 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.117 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -458.961296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.961296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.896687 (E_RNA) where: Base-Base interactions energy: -331.541 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.530 local terms energy: -133.516588 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -454.763674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.763674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.277459 (E_RNA) where: Base-Base interactions energy: -337.717 where: short stacking energy: -117.521 Base-Backbone interact. energy: -0.146 local terms energy: -118.414952 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -34.966 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -587.841235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.841235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023261 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.001 local terms energy: -162.900797 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -575.479904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.689827 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.001 local terms energy: -153.077330 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -572.660224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.997537 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.149 local terms energy: -163.411016 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -565.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.059926 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.002 local terms energy: -154.263718 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -48.576 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: 278 Temperature: 1.100000 Total energy: -558.647082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.647082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.842830 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.002 local terms energy: -150.972939 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -543.381489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.381489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.768831 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.013 local terms energy: -140.555272 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -544.988662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.988662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.098650 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.011 local terms energy: -144.888794 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -50.375 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: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -530.022444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.022444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.203249 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.004 local terms energy: -143.524380 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -462.822526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.822526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.785754 (E_RNA) where: Base-Base interactions energy: -350.831 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.049 local terms energy: -112.905980 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -471.458838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.458838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.330879 (E_RNA) where: Base-Base interactions energy: -345.252 where: short stacking energy: -126.436 Base-Backbone interact. energy: -0.175 local terms energy: -132.679706 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -585.810753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102254 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.000 local terms energy: -170.152259 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -573.371412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.371412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.638123 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.000 local terms energy: -158.533083 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -48.717 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -571.483079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.483079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.895152 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.000 local terms energy: -160.919891 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -573.488311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.785171 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.001 local terms energy: -167.249295 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -559.802937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.074565 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.167 local terms energy: -145.589005 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -565.858472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.858472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637307 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.019 local terms energy: -161.611773 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.865 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: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -535.875552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.875552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.122918 (E_RNA) where: Base-Base interactions energy: -394.724 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.082 local terms energy: -141.317099 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -530.525006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.525006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.879557 (E_RNA) where: Base-Base interactions energy: -400.746 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.007 local terms energy: -130.125937 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -479.738101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.738101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.563860 (E_RNA) where: Base-Base interactions energy: -356.262 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.072 local terms energy: -124.230125 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -475.014358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.014358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.946753 (E_RNA) where: Base-Base interactions energy: -357.949 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.125 local terms energy: -119.403693 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -591.865831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.865831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.315610 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.239 local terms energy: -164.161805 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.274 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -581.645292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104064 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.001 local terms energy: -156.846634 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.608 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -576.070097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.546483 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.123 local terms energy: -157.089199 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -577.062386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.062386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.202839 (E_RNA) where: Base-Base interactions energy: -409.551 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.591 local terms energy: -167.061110 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -50.845 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -552.767715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.767715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.575177 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -154.374 Base-Backbone interact. energy: 1.182 local terms energy: -158.619478 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -51.455 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -554.659838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.659838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.716104 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.001 local terms energy: -154.630781 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -547.008331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.008331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.268345 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.024 local terms energy: -139.030354 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -532.852974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.852974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040421 (E_RNA) where: Base-Base interactions energy: -401.252 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.012 local terms energy: -133.652962 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -470.111300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.111300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.349118 (E_RNA) where: Base-Base interactions energy: -339.651 where: short stacking energy: -119.110 Base-Backbone interact. energy: -0.814 local terms energy: -133.037121 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -461.914379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.914379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.882399 (E_RNA) where: Base-Base interactions energy: -333.913 where: short stacking energy: -118.461 Base-Backbone interact. energy: 0.639 local terms energy: -130.608201 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 1.968 (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: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -580.175321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.175321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.416269 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.045 local terms energy: -153.935723 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.861 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -575.786617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.786617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076261 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.004 local terms energy: -165.914493 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -569.511691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.511691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.924266 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.002 local terms energy: -151.101159 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -569.863000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.863000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.076178 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.562 local terms energy: -164.186238 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -554.102114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173800 (E_RNA) where: Base-Base interactions energy: -397.694 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.003 local terms energy: -157.476972 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -555.330703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.330703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.951141 (E_RNA) where: Base-Base interactions energy: -401.066 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.332 local terms energy: -154.552989 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -540.301289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.301289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.510814 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.002 local terms energy: -137.573818 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -502.531008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.531008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.414643 (E_RNA) where: Base-Base interactions energy: -374.422 where: short stacking energy: -142.546 Base-Backbone interact. energy: -0.161 local terms energy: -130.024355 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -467.667525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.667525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.724110 (E_RNA) where: Base-Base interactions energy: -339.101 where: short stacking energy: -120.174 Base-Backbone interact. energy: -0.430 local terms energy: -130.193808 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -465.429615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.429615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.376903 (E_RNA) where: Base-Base interactions energy: -347.725 where: short stacking energy: -119.903 Base-Backbone interact. energy: 0.071 local terms energy: -118.722520 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -590.496618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.808464 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.001 local terms energy: -161.850128 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -579.122492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.122492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675969 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.005 local terms energy: -159.962736 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -567.514509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.514509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.768122 (E_RNA) where: Base-Base interactions energy: -417.108 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.008 local terms energy: -150.652486 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.592 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: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -565.211896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631867 (E_RNA) where: Base-Base interactions energy: -408.118 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.053 local terms energy: -157.460538 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -559.958806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.958806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.524669 (E_RNA) where: Base-Base interactions energy: -408.545 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.008 local terms energy: -151.972070 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -547.684712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.684712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.169532 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.878 local terms energy: -148.526321 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -541.029618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.029618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.673941 (E_RNA) where: Base-Base interactions energy: -396.160 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.037 local terms energy: -145.477197 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -47.297 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: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -525.254585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.254585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.636860 (E_RNA) where: Base-Base interactions energy: -394.315 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.013 local terms energy: -131.308889 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -491.210637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.210637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.452413 (E_RNA) where: Base-Base interactions energy: -370.752 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.021 local terms energy: -121.871425 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -467.287031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.287031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.751493 (E_RNA) where: Base-Base interactions energy: -344.896 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.902 local terms energy: -124.251041 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 1.464 (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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -579.802912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.153991 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.006 local terms energy: -164.901186 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -577.316831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.316831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601601 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.123 local terms energy: -162.031522 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -575.807545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976062 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.001 local terms energy: -161.296254 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -577.864288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.864288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.043048 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.005 local terms energy: -156.550505 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -49.851 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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -564.490202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.490202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949897 (E_RNA) where: Base-Base interactions energy: -403.024 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.002 local terms energy: -162.354140 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -546.413450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.413450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.733147 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.005 local terms energy: -143.304791 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -544.191535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.744514 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.002 local terms energy: -148.202584 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -48.835 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: 283 Temperature: 1.250000 Total energy: -517.028335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.028335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.270192 (E_RNA) where: Base-Base interactions energy: -382.372 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.008 local terms energy: -134.889641 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -45.491 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -516.490711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.490711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.011300 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.005 local terms energy: -131.619501 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -479.867558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.867558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.984718 (E_RNA) where: Base-Base interactions energy: -350.257 where: short stacking energy: -131.471 Base-Backbone interact. energy: -1.224 local terms energy: -129.504381 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -578.830340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.830340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102581 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.238 local terms energy: -155.391798 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -583.958674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.958674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.450585 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.000 local terms energy: -156.253766 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -576.710809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.710809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.889815 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.001 local terms energy: -163.400206 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -569.865670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.865670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545869 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.002 local terms energy: -157.989945 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -563.382840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.382840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.650319 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.001 local terms energy: -156.380110 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -523.324165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.324165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.778484 (E_RNA) where: Base-Base interactions energy: -388.158 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.011 local terms energy: -136.715371 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -555.648423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.648423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149020 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.122 local terms energy: -154.816333 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -519.441539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.441539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.014232 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.010 local terms energy: -121.540407 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -520.033000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.033000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.398076 (E_RNA) where: Base-Base interactions energy: -387.061 where: short stacking energy: -147.919 Base-Backbone interact. energy: 2.565 local terms energy: -137.521025 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -454.659265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.659265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.625972 (E_RNA) where: Base-Base interactions energy: -343.795 where: short stacking energy: -126.785 Base-Backbone interact. energy: 1.978 local terms energy: -113.819356 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -583.138227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.682973 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.001 local terms energy: -164.850548 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.917 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -577.491195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.491195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158811 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.004 local terms energy: -166.191929 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.737 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -574.085730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.085730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.387066 (E_RNA) where: Base-Base interactions energy: -422.320 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.290 local terms energy: -151.777802 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -572.541898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.705723 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.002 local terms energy: -156.262021 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -564.574390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.615180 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.014 local terms energy: -151.242561 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -545.940230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.940230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115825 (E_RNA) where: Base-Base interactions energy: -395.441 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.157 local terms energy: -150.518338 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -518.523253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.523253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873361 (E_RNA) where: Base-Base interactions energy: -380.016 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.020 local terms energy: -139.167393 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -522.402981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.402981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.910823 (E_RNA) where: Base-Base interactions energy: -393.928 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.273 local terms energy: -129.029404 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -547.802527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.802527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.405351 (E_RNA) where: Base-Base interactions energy: -398.666 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.002 local terms energy: -149.737062 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -47.558 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: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -451.277516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.277516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.578233 (E_RNA) where: Base-Base interactions energy: -331.789 where: short stacking energy: -117.596 Base-Backbone interact. energy: 3.507 local terms energy: -126.296584 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -580.054174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259855 (E_RNA) where: Base-Base interactions energy: -414.294 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.002 local terms energy: -165.963510 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -50.792 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: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -588.057303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250587 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.291 local terms energy: -166.318467 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -568.671101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.671101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.992858 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.001 local terms energy: -154.797769 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -566.436756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.436756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.924168 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.010 local terms energy: -153.104210 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -554.315838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.315838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667866 (E_RNA) where: Base-Base interactions energy: -396.396 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.001 local terms energy: -158.270378 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -554.003167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.003167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.245745 (E_RNA) where: Base-Base interactions energy: -398.787 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.282 local terms energy: -156.027657 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -530.180236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.180236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.699026 (E_RNA) where: Base-Base interactions energy: -377.649 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.318 local terms energy: -152.732296 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -46.395 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -507.573182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.573182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.072993 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.051 local terms energy: -120.974906 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -544.813073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.813073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.349910 (E_RNA) where: Base-Base interactions energy: -400.995 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.052 local terms energy: -144.302648 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -49.712 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -464.078081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.078081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.605216 (E_RNA) where: Base-Base interactions energy: -335.683 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.202 local terms energy: -131.977018 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -577.569118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.569118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.896776 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.242 local terms energy: -158.540236 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.144 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -576.906749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122823 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.003 local terms energy: -162.359918 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -576.000379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.000379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312265 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.002 local terms energy: -160.052291 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -563.752299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.151975 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.001 local terms energy: -151.236413 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -555.828615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.828615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.019720 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.019 local terms energy: -148.266550 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -557.872245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.872245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.093973 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.041 local terms energy: -150.711684 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -530.075029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.075029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.345786 (E_RNA) where: Base-Base interactions energy: -391.565 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.043 local terms energy: -138.776862 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -537.860631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.860631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.425364 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -148.540 Base-Backbone interact. energy: 0.768 local terms energy: -142.418887 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -510.717194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.717194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.588719 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.003 local terms energy: -131.024487 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.016 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -450.750534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.750534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.612447 (E_RNA) where: Base-Base interactions energy: -331.593 where: short stacking energy: -127.727 Base-Backbone interact. energy: -0.517 local terms energy: -125.726637 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -582.441017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628942 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.005 local terms energy: -161.133298 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -573.816587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.816587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.558563 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.001 local terms energy: -160.967564 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.424 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: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -571.515478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.722118 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.004 local terms energy: -161.536673 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -569.528582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.528582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.695415 (E_RNA) where: Base-Base interactions energy: -414.661 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.001 local terms energy: -155.033368 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -553.099341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.638206 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.001 local terms energy: -148.034846 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -550.347050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.347050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.798778 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.001 local terms energy: -150.313533 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -512.506193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.506193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.147694 (E_RNA) where: Base-Base interactions energy: -377.997 where: short stacking energy: -143.678 Base-Backbone interact. energy: -0.307 local terms energy: -135.105429 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -537.618948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.618948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.916048 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.011 local terms energy: -144.526942 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -48.216 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -511.857546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.857546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.086920 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.050 local terms energy: -130.033742 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -459.125423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.125423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.273632 (E_RNA) where: Base-Base interactions energy: -341.509 where: short stacking energy: -124.652 Base-Backbone interact. energy: 0.445 local terms energy: -121.963415 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -589.354425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.354425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115983 (E_RNA) where: Base-Base interactions energy: -425.783 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.007 local terms energy: -164.325768 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -582.379582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.917191 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.002 local terms energy: -163.781723 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -51.133 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: 289 Temperature: 1.000000 Total energy: -584.741144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.741144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045773 (E_RNA) where: Base-Base interactions energy: -428.081 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.001 local terms energy: -156.963760 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.910 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -572.078501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.468892 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.323 local terms energy: -160.218980 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -560.540629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.540629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.850924 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.001 local terms energy: -153.967693 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -548.955405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.955405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265898 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.166 local terms energy: -157.681127 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -516.975972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.975972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.673481 (E_RNA) where: Base-Base interactions energy: -384.027 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.105 local terms energy: -133.542163 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -529.469553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.469553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.831965 (E_RNA) where: Base-Base interactions energy: -388.411 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.001 local terms energy: -142.080856 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -516.082994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.082994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.263672 (E_RNA) where: Base-Base interactions energy: -367.281 where: short stacking energy: -136.959 Base-Backbone interact. energy: -0.006 local terms energy: -149.976653 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -439.514379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.514379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.103819 (E_RNA) where: Base-Base interactions energy: -323.380 where: short stacking energy: -117.388 Base-Backbone interact. energy: 0.268 local terms energy: -118.476238 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -580.958906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.958906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.482751 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.020 local terms energy: -165.347063 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -575.953832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483043 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.122 local terms energy: -159.724962 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.924 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -564.340849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.340849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.532682 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.001 local terms energy: -154.150291 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -562.211644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.211644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958762 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.003 local terms energy: -161.114140 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -559.137377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.137377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265861 (E_RNA) where: Base-Base interactions energy: -407.819 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.441 local terms energy: -151.005685 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -555.579816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.956734 (E_RNA) where: Base-Base interactions energy: -405.248 where: short stacking energy: -157.197 Base-Backbone interact. energy: -1.105 local terms energy: -149.603804 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -533.716989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.716989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859649 (E_RNA) where: Base-Base interactions energy: -390.614 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.010 local terms energy: -143.402306 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -517.933532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.933532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.494918 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.029 local terms energy: -136.307970 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -524.355980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.355980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.842291 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -143.215 Base-Backbone interact. energy: 0.097 local terms energy: -134.684233 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -46.611 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -458.710566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.710566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.315629 (E_RNA) where: Base-Base interactions energy: -341.547 where: short stacking energy: -127.903 Base-Backbone interact. energy: 6.637 local terms energy: -127.405482 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 3.605 (S_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: 291 Temperature: 0.900000 Total energy: -595.743995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.743995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163041 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.315 local terms energy: -171.322636 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.943 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -577.636999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.636999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724100 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.009 local terms energy: -151.131775 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -578.037081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636460 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.047 local terms energy: -158.626822 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.712 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: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -564.520305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.704373 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.043 local terms energy: -153.152214 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.684 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -558.607644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.607644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792733 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.008 local terms energy: -157.863048 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -545.330261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.330261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.922317 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.002 local terms energy: -140.450165 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -549.827526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.827526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238696 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.002 local terms energy: -138.612477 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -543.410926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.410926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.473193 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.757 local terms energy: -146.084325 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.526 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -508.126133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.126133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365633 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.013 local terms energy: -133.397436 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -449.682315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.682315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.604363 (E_RNA) where: Base-Base interactions energy: -331.067 where: short stacking energy: -122.782 Base-Backbone interact. energy: -0.525 local terms energy: -122.011883 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -584.050828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.240796 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.010 local terms energy: -158.110793 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.047 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -584.350338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.866612 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.001 local terms energy: -155.839640 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -50.542 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: 292 Temperature: 1.000000 Total energy: -572.368432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.567979 (E_RNA) where: Base-Base interactions energy: -410.123 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.004 local terms energy: -162.441279 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -562.479169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.479169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.374081 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -162.229 Base-Backbone interact. energy: 0.201 local terms energy: -153.956324 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -547.820422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.870876 (E_RNA) where: Base-Base interactions energy: -403.355 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.043 local terms energy: -150.889806 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -553.913923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.913923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.204516 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.123 local terms energy: -140.979185 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -538.004796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.004796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.726483 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.327 local terms energy: -150.624552 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -45.312 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: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -529.888134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.888134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.647286 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.007 local terms energy: -144.943042 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -457.053484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.053484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.220351 (E_RNA) where: Base-Base interactions energy: -342.710 where: short stacking energy: -121.168 Base-Backbone interact. energy: 2.052 local terms energy: -119.080088 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -492.209335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.209335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.821750 (E_RNA) where: Base-Base interactions energy: -353.401 where: short stacking energy: -127.436 Base-Backbone interact. energy: 0.598 local terms energy: -141.884755 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -586.172114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.172114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.388930 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.003 local terms energy: -169.353113 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -48.692 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: 293 Temperature: 0.950000 Total energy: -578.832654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.832654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.399577 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.044 local terms energy: -158.845125 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -579.022358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.022358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197147 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.000 local terms energy: -165.162842 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -562.652571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.215747 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.002 local terms energy: -158.795213 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -566.666614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.153649 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.001 local terms energy: -157.459114 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -539.103009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.103009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.529064 (E_RNA) where: Base-Base interactions energy: -378.820 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.005 local terms energy: -160.715721 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -543.977448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.977448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.235633 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.073 local terms energy: -144.370138 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -533.303703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.303703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.921434 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.006 local terms energy: -142.412017 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.637 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: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -450.006347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.006347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.054562 (E_RNA) where: Base-Base interactions energy: -332.025 where: short stacking energy: -120.498 Base-Backbone interact. energy: 2.921 local terms energy: -122.950683 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -497.967958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.465840 (E_RNA) where: Base-Base interactions energy: -377.098 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.052 local terms energy: -122.990902 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -582.563840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775090 (E_RNA) where: Base-Base interactions energy: -423.440 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.001 local terms energy: -159.334133 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.248 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -576.716258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.716258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.047662 (E_RNA) where: Base-Base interactions energy: -420.263 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.019 local terms energy: -156.766090 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -569.736756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.736756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.196230 (E_RNA) where: Base-Base interactions energy: -410.603 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.006 local terms energy: -159.706636 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -572.853015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.214799 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.697 local terms energy: -165.055444 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -552.008489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.008489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.328346 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.042 local terms energy: -148.436091 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -556.950248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.950248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.291710 (E_RNA) where: Base-Base interactions energy: -411.527 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.244 local terms energy: -145.521506 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -544.052258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.052258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.335306 (E_RNA) where: Base-Base interactions energy: -397.544 where: short stacking energy: -148.123 Base-Backbone interact. energy: -0.009 local terms energy: -146.782392 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -526.337111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.337111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051887 (E_RNA) where: Base-Base interactions energy: -384.048 where: short stacking energy: -146.285 Base-Backbone interact. energy: -0.021 local terms energy: -142.983214 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -48.581 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -517.259104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.259104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.040010 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -151.679 Base-Backbone interact. energy: 0.887 local terms energy: -126.363329 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -458.064343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.064343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.192036 (E_RNA) where: Base-Base interactions energy: -344.323 where: short stacking energy: -127.162 Base-Backbone interact. energy: -0.069 local terms energy: -115.800726 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -588.201987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.201987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.319988 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.001 local terms energy: -163.461673 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -574.987701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.987701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.403783 (E_RNA) where: Base-Base interactions energy: -413.983 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.004 local terms energy: -161.416866 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.377 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: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -572.110474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.110474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364787 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.289 local terms energy: -155.493027 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.254 (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: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -557.477560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.477560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.863130 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.000 local terms energy: -156.187530 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -557.124482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.407378 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.001 local terms energy: -153.985388 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -556.686277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.686277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.687311 (E_RNA) where: Base-Base interactions energy: -400.389 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.004 local terms energy: -157.294215 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -541.749729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.749729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175630 (E_RNA) where: Base-Base interactions energy: -394.882 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.001 local terms energy: -147.292846 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -49.187 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: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -511.370166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.370166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.643334 (E_RNA) where: Base-Base interactions energy: -376.468 where: short stacking energy: -133.102 Base-Backbone interact. energy: 0.335 local terms energy: -138.595556 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -537.875250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.875250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.326982 (E_RNA) where: Base-Base interactions energy: -395.667 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.243 local terms energy: -142.416437 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -444.566197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.566197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.976026 (E_RNA) where: Base-Base interactions energy: -328.548 where: short stacking energy: -123.276 Base-Backbone interact. energy: -0.442 local terms energy: -117.986586 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 2.410 (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: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -578.423719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559615 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.002 local terms energy: -158.805104 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -579.761899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.761899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994886 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.943 local terms energy: -159.821404 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.573 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: 296 Temperature: 1.000000 Total energy: -574.765327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.765327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542848 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.002 local terms energy: -165.405373 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -556.235346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.235346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471831 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.001 local terms energy: -149.104896 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -561.952917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.952917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132583 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.002 local terms energy: -154.968429 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -50.884 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -545.134747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.134747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.538460 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.238 local terms energy: -146.445981 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -525.755571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.755571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.523281 (E_RNA) where: Base-Base interactions energy: -390.139 where: short stacking energy: -149.075 Base-Backbone interact. energy: 0.098 local terms energy: -137.015007 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -534.320047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.320047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842523 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.089 local terms energy: -147.063607 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -45.770 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: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -508.229935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.229935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.667947 (E_RNA) where: Base-Base interactions energy: -382.492 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.107 local terms energy: -126.068384 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -44.364 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: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -445.314592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.314592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.852329 (E_RNA) where: Base-Base interactions energy: -335.965 where: short stacking energy: -127.960 Base-Backbone interact. energy: 0.058 local terms energy: -115.945599 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 6.538 (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: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -573.281023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.281023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.373861 (E_RNA) where: Base-Base interactions energy: -416.653 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.003 local terms energy: -156.717954 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -573.695749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.695749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.011285 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.000 local terms energy: -157.998592 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -579.515802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.515802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239570 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.001 local terms energy: -159.855288 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.690 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: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -564.724221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.724221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.281622 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.001 local terms energy: -160.905694 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.878 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -548.810052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.810052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.079075 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.240 local terms energy: -143.802456 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -547.832918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.832918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.446602 (E_RNA) where: Base-Base interactions energy: -393.414 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.280 local terms energy: -154.753283 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -518.374619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.374619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.246596 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.021 local terms energy: -124.769852 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -526.868298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.868298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.202396 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.032 local terms energy: -130.055590 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -535.227756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.227756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.777987 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.004 local terms energy: -138.606167 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -471.888247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.888247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.287838 (E_RNA) where: Base-Base interactions energy: -354.890 where: short stacking energy: -134.555 Base-Backbone interact. energy: 1.616 local terms energy: -119.014345 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -34.147 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: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -580.405960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818630 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.002 local terms energy: -161.261544 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -575.620105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898491 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.005 local terms energy: -160.608989 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -576.769186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956641 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.001 local terms energy: -161.341055 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -575.838936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.530614 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.000 local terms energy: -157.636081 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -46.869 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: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -551.141651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.141651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987924 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.001 local terms energy: -150.459231 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.264 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: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -557.721891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.721891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.091324 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.003 local terms energy: -152.102739 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -47.751 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -545.863556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.863556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.232166 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.001 local terms energy: -147.863823 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.404 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -536.808933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.808933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.989058 (E_RNA) where: Base-Base interactions energy: -397.410 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.245 local terms energy: -139.334507 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -49.832 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: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -522.037176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.037176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.605765 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.043 local terms energy: -128.540170 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -48.573 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: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -447.779536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.779536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.901883 (E_RNA) where: Base-Base interactions energy: -333.174 where: short stacking energy: -120.919 Base-Backbone interact. energy: 2.283 local terms energy: -120.010528 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -585.234144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.234144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.335153 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.001 local terms energy: -165.006040 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -577.724090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.724090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.041062 (E_RNA) where: Base-Base interactions energy: -414.239 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.053 local terms energy: -163.749752 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -563.243051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.243051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.424415 (E_RNA) where: Base-Base interactions energy: -414.245 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.001 local terms energy: -151.098066 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -571.970134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.970134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879176 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -160.599 Base-Backbone interact. energy: 0.243 local terms energy: -158.845743 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -51.397 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: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -547.748077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.748077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.601120 (E_RNA) where: Base-Base interactions energy: -401.131 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.013 local terms energy: -147.456979 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -546.859912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.859912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.550915 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.045 local terms energy: -141.031522 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -537.217422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.534841 (E_RNA) where: Base-Base interactions energy: -397.655 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.159 local terms energy: -139.720923 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -532.880528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.880528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.337271 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.003 local terms energy: -139.935098 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -504.513403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.513403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.381582 (E_RNA) where: Base-Base interactions energy: -373.485 where: short stacking energy: -138.825 Base-Backbone interact. energy: -0.014 local terms energy: -132.389776 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -437.526754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.526754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.668016 (E_RNA) where: Base-Base interactions energy: -317.897 where: short stacking energy: -111.259 Base-Backbone interact. energy: 2.375 local terms energy: -124.145664 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -582.902228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.338653 (E_RNA) where: Base-Base interactions energy: -416.099 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.004 local terms energy: -167.579935 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -585.685008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.685008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.843323 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.000 local terms energy: -171.417518 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.864 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: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -574.075101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.075101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.316234 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.003 local terms energy: -152.472662 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -51.405 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -562.014764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.014764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.313850 (E_RNA) where: Base-Base interactions energy: -411.279 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.000 local terms energy: -151.074504 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -552.458316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.793057 (E_RNA) where: Base-Base interactions energy: -403.490 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.045 local terms energy: -149.258977 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -546.511863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.511863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.034145 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.003 local terms energy: -140.419650 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -558.216662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.216662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.036854 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.002 local terms energy: -152.953188 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -540.246990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.246990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.554927 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.000 local terms energy: -149.879637 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -46.367 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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -509.199443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.199443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.031765 (E_RNA) where: Base-Base interactions energy: -382.062 where: short stacking energy: -142.667 Base-Backbone interact. energy: -0.002 local terms energy: -127.968021 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -45.489 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -447.029331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.029331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.579319 (E_RNA) where: Base-Base interactions energy: -338.858 where: short stacking energy: -109.304 Base-Backbone interact. energy: 0.327 local terms energy: -109.048506 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -33.276 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -582.125467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.125467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453652 (E_RNA) where: Base-Base interactions energy: -414.248 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.174 local terms energy: -168.032071 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -50.878 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -584.028293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.028293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.286676 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.000 local terms energy: -163.427477 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -574.362533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.362533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048634 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.001 local terms energy: -160.678187 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -565.459567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.459567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.746908 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.240 local terms energy: -152.777248 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -557.198796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.373504 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.001 local terms energy: -149.354387 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -552.603584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.603584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166347 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.413 local terms energy: -143.680088 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -51.152 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: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -540.316162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.316162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.539230 (E_RNA) where: Base-Base interactions energy: -396.435 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.001 local terms energy: -144.701740 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -515.648355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.648355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.190404 (E_RNA) where: Base-Base interactions energy: -380.595 where: short stacking energy: -145.531 Base-Backbone interact. energy: -0.004 local terms energy: -135.591179 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -540.674712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.455076 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.123 local terms energy: -147.515096 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -430.175152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.175152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.171588 (E_RNA) where: Base-Base interactions energy: -320.287 where: short stacking energy: -117.087 Base-Backbone interact. energy: -0.079 local terms energy: -114.806200 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 4.996 (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: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -582.946495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.172550 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.001 local terms energy: -158.067344 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.158 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: 302 Temperature: 0.950000 Total energy: -570.719313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.149486 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.001 local terms energy: -150.984891 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -50.284 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -560.719607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.192627 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -161.588 Base-Backbone interact. energy: 1.838 local terms energy: -152.820637 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -571.001069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.001069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.341352 (E_RNA) where: Base-Base interactions energy: -417.132 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.000 local terms energy: -154.208764 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.296 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: 302 Temperature: 1.100000 Total energy: -554.742204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.205888 (E_RNA) where: Base-Base interactions energy: -406.962 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.002 local terms energy: -152.894934 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -553.856363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.856363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583632 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.001 local terms energy: -161.391775 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.688 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -540.727144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.727144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.203551 (E_RNA) where: Base-Base interactions energy: -402.484 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.001 local terms energy: -138.718510 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.200 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: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -530.948384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.948384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.503883 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.004 local terms energy: -134.726913 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -529.189487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.189487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815315 (E_RNA) where: Base-Base interactions energy: -391.236 where: short stacking energy: -144.132 Base-Backbone interact. energy: -0.002 local terms energy: -138.576875 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -422.610638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.610638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.836717 (E_RNA) where: Base-Base interactions energy: -310.404 where: short stacking energy: -117.510 Base-Backbone interact. energy: 0.017 local terms energy: -116.449446 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -586.331261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.331261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.769966 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.001 local terms energy: -167.871468 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -572.938711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.938711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010017 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.001 local terms energy: -159.651119 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -566.757807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.601652 (E_RNA) where: Base-Base interactions energy: -405.514 where: short stacking energy: -154.449 Base-Backbone interact. energy: -0.005 local terms energy: -162.083336 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -49.473 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -562.648970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.648970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.137963 (E_RNA) where: Base-Base interactions energy: -403.470 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.006 local terms energy: -160.152213 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -562.858506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.858506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.135471 (E_RNA) where: Base-Base interactions energy: -404.789 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.016 local terms energy: -158.331174 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -542.778532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.778532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028271 (E_RNA) where: Base-Base interactions energy: -410.118 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.001 local terms energy: -132.909002 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -554.859539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.859539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.236158 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.001 local terms energy: -150.184899 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -543.667121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.667121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.098393 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.027 local terms energy: -144.545903 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -510.891786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.891786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.866425 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -145.663 Base-Backbone interact. energy: 0.002 local terms energy: -126.411854 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -47.559 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -417.596722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.596722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.371027 (E_RNA) where: Base-Base interactions energy: -313.560 where: short stacking energy: -113.793 Base-Backbone interact. energy: -0.066 local terms energy: -106.745184 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -584.659101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839558 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.031 local terms energy: -165.319752 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -580.531551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637726 (E_RNA) where: Base-Base interactions energy: -416.059 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.001 local terms energy: -164.577591 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -565.997578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.997578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.118229 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.017 local terms energy: -152.893357 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -572.484560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.560659 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.003 local terms energy: -165.936205 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -550.710306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.710306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.350668 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.160 local terms energy: -149.064957 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -551.223044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.223044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.875274 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.004 local terms energy: -143.907959 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -550.071670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.071670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.110316 (E_RNA) where: Base-Base interactions energy: -407.638 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.001 local terms energy: -142.471047 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -543.641152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.641152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555875 (E_RNA) where: Base-Base interactions energy: -396.415 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.003 local terms energy: -148.138333 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -521.413985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.413985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.541807 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.008 local terms energy: -128.128167 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -46.162 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -427.845050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.845050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.213509 (E_RNA) where: Base-Base interactions energy: -303.972 where: short stacking energy: -100.680 Base-Backbone interact. energy: -0.984 local terms energy: -125.257688 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -36.038 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -584.787786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820400 (E_RNA) where: Base-Base interactions energy: -422.959 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.001 local terms energy: -161.859842 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -574.827741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334082 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.001 local terms energy: -159.647649 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -573.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231749 (E_RNA) where: Base-Base interactions energy: -418.461 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.000 local terms energy: -155.770826 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.827 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -558.911221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.649129 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.002 local terms energy: -149.482045 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -547.685472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.685472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091429 (E_RNA) where: Base-Base interactions energy: -400.639 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.002 local terms energy: -147.451042 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -50.472 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -557.649565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978617 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.010 local terms energy: -153.121627 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -546.655364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.655364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.905732 (E_RNA) where: Base-Base interactions energy: -394.291 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.003 local terms energy: -152.612581 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -535.174283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.174283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.455684 (E_RNA) where: Base-Base interactions energy: -393.803 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.248 local terms energy: -141.591777 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -514.431783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.431783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.895615 (E_RNA) where: Base-Base interactions energy: -384.617 where: short stacking energy: -147.431 Base-Backbone interact. energy: -0.330 local terms energy: -129.948391 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -427.103642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.103642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.193295 (E_RNA) where: Base-Base interactions energy: -318.652 where: short stacking energy: -116.318 Base-Backbone interact. energy: -1.887 local terms energy: -112.654380 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -587.158379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505760 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.001 local terms energy: -162.277473 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -49.028 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -579.018213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.018213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.336138 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.001 local terms energy: -162.780026 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.425 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: 306 Temperature: 1.000000 Total energy: -575.937248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183326 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -164.257 Base-Backbone interact. energy: 0.182 local terms energy: -155.706009 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -559.621986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.621986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.794982 (E_RNA) where: Base-Base interactions energy: -415.175 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.043 local terms energy: -144.576044 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.983 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: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -567.159266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.159266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552142 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.577 local terms energy: -159.055164 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -548.324772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.324772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.638968 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.215 local terms energy: -157.958324 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -545.563797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.563797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.843108 (E_RNA) where: Base-Base interactions energy: -396.925 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.006 local terms energy: -148.912099 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -535.226688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.226688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.393288 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.000 local terms energy: -157.055593 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 1.167 (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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -526.128136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.128136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.220310 (E_RNA) where: Base-Base interactions energy: -402.403 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.072 local terms energy: -125.165566 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -425.710913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.710913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.551053 (E_RNA) where: Base-Base interactions energy: -317.460 where: short stacking energy: -120.450 Base-Backbone interact. energy: 4.740 local terms energy: -121.831589 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -583.605036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.605036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.734545 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.000 local terms energy: -159.701572 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -574.970855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.970855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.328299 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.001 local terms energy: -159.266081 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -560.494389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.494389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.875522 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.112 local terms energy: -153.245827 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -562.620994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.620994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.941064 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.239 local terms energy: -153.245638 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -557.866686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.098251 (E_RNA) where: Base-Base interactions energy: -409.964 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.001 local terms energy: -148.133189 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -546.074346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.074346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.303967 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.002 local terms energy: -138.907792 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -544.604003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.604003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.238130 (E_RNA) where: Base-Base interactions energy: -406.206 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.001 local terms energy: -139.031911 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -542.637744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.098176 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.004 local terms energy: -132.617461 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -521.557920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.557920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.355384 (E_RNA) where: Base-Base interactions energy: -377.184 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.018 local terms energy: -147.153504 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -427.361020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.361020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.546235 (E_RNA) where: Base-Base interactions energy: -318.762 where: short stacking energy: -121.358 Base-Backbone interact. energy: -1.070 local terms energy: -110.714079 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -581.910481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.910481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021421 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.124 local terms energy: -151.603825 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -574.881670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.881670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009234 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.005 local terms energy: -160.532780 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -571.185249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.547244 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.001 local terms energy: -160.837172 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -561.117909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.117909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.168938 (E_RNA) where: Base-Base interactions energy: -413.723 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.169 local terms energy: -147.418306 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -557.313797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.313797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.521453 (E_RNA) where: Base-Base interactions energy: -406.868 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.282 local terms energy: -150.370833 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -560.293196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925618 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.003 local terms energy: -154.773350 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -549.563434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.695606 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.003 local terms energy: -152.087979 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -47.502 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -536.648146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.648146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.067370 (E_RNA) where: Base-Base interactions energy: -390.533 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.005 local terms energy: -146.529603 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -47.541 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: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -515.555762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.555762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.774087 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.004 local terms energy: -127.070128 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -428.132671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.132671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.992648 (E_RNA) where: Base-Base interactions energy: -318.296 where: short stacking energy: -118.013 Base-Backbone interact. energy: 0.755 local terms energy: -120.452398 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -584.887852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.887852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.357602 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.003 local terms energy: -158.631529 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -584.143723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.143723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398041 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.125 local terms energy: -161.770414 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -570.305947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.824514 (E_RNA) where: Base-Base interactions energy: -408.946 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.031 local terms energy: -162.068196 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -552.008797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.008797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.408299 (E_RNA) where: Base-Base interactions energy: -408.555 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.003 local terms energy: -143.951261 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -550.992745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.992745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.349137 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.001 local terms energy: -147.899190 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -539.850098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.850098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.364659 (E_RNA) where: Base-Base interactions energy: -402.676 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.003 local terms energy: -137.685007 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -550.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.004517 (E_RNA) where: Base-Base interactions energy: -404.298 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.198 local terms energy: -146.508928 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -513.727394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.727394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.227616 (E_RNA) where: Base-Base interactions energy: -362.548 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.514 local terms energy: -151.165207 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -538.952215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.952215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.480806 (E_RNA) where: Base-Base interactions energy: -391.112 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.002 local terms energy: -148.366505 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -398.031102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.031102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.663881 (E_RNA) where: Base-Base interactions energy: -291.604 where: short stacking energy: -102.362 Base-Backbone interact. energy: 0.454 local terms energy: -110.514469 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 3.633 (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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -589.435412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.435412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564748 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.001 local terms energy: -166.369795 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.451 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -574.226439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.226439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.732662 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.002 local terms energy: -152.130404 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -576.865227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.121092 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.006 local terms energy: -171.281863 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -48.772 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -552.644246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.322540 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.294 local terms energy: -150.301039 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -46.975 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: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -554.792710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.792710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659490 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.003 local terms energy: -145.689876 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -545.119642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.119642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.767790 (E_RNA) where: Base-Base interactions energy: -399.993 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.032 local terms energy: -145.742497 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -46.954 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -544.663600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.663600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.044580 (E_RNA) where: Base-Base interactions energy: -392.656 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.001 local terms energy: -152.387415 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -515.740361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.740361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.201246 (E_RNA) where: Base-Base interactions energy: -385.660 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.598 local terms energy: -129.942942 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -513.417383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.417383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.503619 (E_RNA) where: Base-Base interactions energy: -370.567 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.577 local terms energy: -143.360357 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -49.238 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: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -403.414428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.414428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.804320 (E_RNA) where: Base-Base interactions energy: -302.009 where: short stacking energy: -115.873 Base-Backbone interact. energy: 0.601 local terms energy: -107.395773 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -31.091 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: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -590.086270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.442540 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.005 local terms energy: -167.005474 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -566.408644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.408644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.706673 (E_RNA) where: Base-Base interactions energy: -407.932 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.004 local terms energy: -158.770883 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -562.598726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.598726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684981 (E_RNA) where: Base-Base interactions energy: -405.940 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.005 local terms energy: -156.739314 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -563.539603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.539603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928110 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.001 local terms energy: -160.071049 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -553.916947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.916947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.133014 (E_RNA) where: Base-Base interactions energy: -410.174 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.212 local terms energy: -143.747443 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.985 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: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -557.821135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.821135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.192751 (E_RNA) where: Base-Base interactions energy: -402.370 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.001 local terms energy: -155.822448 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -49.542 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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -535.071246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.071246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.584262 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.076 local terms energy: -147.963543 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -47.390 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: 311 Temperature: 1.250000 Total energy: -530.525307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.525307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.933102 (E_RNA) where: Base-Base interactions energy: -392.746 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.046 local terms energy: -138.141255 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -46.447 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: 311 Temperature: 1.300000 Total energy: -527.486691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.486691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.277024 (E_RNA) where: Base-Base interactions energy: -389.839 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.211 local terms energy: -138.227019 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -387.181615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.181615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.307034 (E_RNA) where: Base-Base interactions energy: -281.446 where: short stacking energy: -107.406 Base-Backbone interact. energy: -0.112 local terms energy: -113.749129 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -569.301755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460736 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.172 local terms energy: -162.287303 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -585.588628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.588628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.053472 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.182 local terms energy: -169.219981 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -573.083233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561879 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.163 local terms energy: -158.876596 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -577.510473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.702600 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.002 local terms energy: -167.436464 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -557.432756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.432756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677640 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.575 local terms energy: -148.434291 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -48.557 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -564.690882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.024405 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.293 local terms energy: -154.387415 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -553.641592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.641592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222137 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.027 local terms energy: -154.300059 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -525.212307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.212307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.890405 (E_RNA) where: Base-Base interactions energy: -385.400 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.225 local terms energy: -140.265487 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -47.321 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -530.363500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.363500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.991734 (E_RNA) where: Base-Base interactions energy: -391.652 where: short stacking energy: -149.271 Base-Backbone interact. energy: -0.003 local terms energy: -139.336583 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -404.190031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.190031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.983975 (E_RNA) where: Base-Base interactions energy: -298.356 where: short stacking energy: -105.343 Base-Backbone interact. energy: 0.398 local terms energy: -111.026507 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -10.965 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -577.569644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.569644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807974 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.005 local terms energy: -164.254638 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -581.412976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.501164 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.003 local terms energy: -158.072143 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -580.286382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.660147 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.240 local terms energy: -162.337371 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.834 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -563.838345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.838345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295923 (E_RNA) where: Base-Base interactions energy: -407.616 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.003 local terms energy: -156.676488 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.891 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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -571.412798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.412798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.549592 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.293 local terms energy: -151.922743 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -558.996289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.996289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.238938 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.001 local terms energy: -153.464065 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -540.090581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.090581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.511279 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.000 local terms energy: -149.800575 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -547.305206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.305206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.495415 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.002 local terms energy: -143.603152 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -49.858 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -524.622543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.622543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.586182 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -145.935 Base-Backbone interact. energy: -0.007 local terms energy: -142.160672 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -402.392668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.392668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.181119 (E_RNA) where: Base-Base interactions energy: -299.176 where: short stacking energy: -106.775 Base-Backbone interact. energy: 2.881 local terms energy: -108.886361 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -590.685496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.685496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788562 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.000 local terms energy: -168.163129 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -579.385285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.385285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734637 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.001 local terms energy: -156.957996 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -574.383957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.383957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.567004 (E_RNA) where: Base-Base interactions energy: -415.716 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.013 local terms energy: -158.837996 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -563.278683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.278683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404433 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.017 local terms energy: -161.372492 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -558.369434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.369434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.470104 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.008 local terms energy: -156.907420 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -543.963756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.268343 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.012 local terms energy: -152.073161 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -550.419353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.419353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.080838 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.064 local terms energy: -152.406541 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -534.190513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.190513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.481032 (E_RNA) where: Base-Base interactions energy: -388.560 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.000 local terms energy: -145.920342 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.130 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -519.832855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.832855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.144347 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -152.283 Base-Backbone interact. energy: 0.220 local terms energy: -134.168861 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -46.684 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: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -383.194218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.194218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.626939 (E_RNA) where: Base-Base interactions energy: -286.997 where: short stacking energy: -99.679 Base-Backbone interact. energy: 4.352 local terms energy: -104.981970 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -591.471345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.551448 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.156 local terms energy: -175.380988 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -50.556 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: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -573.918775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.918775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581984 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.002 local terms energy: -156.540386 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.931 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -569.711371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.115632 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -159.758 Base-Backbone interact. energy: 0.956 local terms energy: -163.164067 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -553.426566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.426566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.855398 (E_RNA) where: Base-Base interactions energy: -401.227 where: short stacking energy: -153.850 Base-Backbone interact. energy: 3.931 local terms energy: -156.559380 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -558.334163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088848 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.009 local terms energy: -156.663755 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -549.936993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.936993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.989038 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.089 local terms energy: -156.004821 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -544.382192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.382192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.629335 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.001 local terms energy: -138.234205 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -522.548787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.548787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.658819 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.002 local terms energy: -146.867056 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -520.203973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.203973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.632662 (E_RNA) where: Base-Base interactions energy: -383.503 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.043 local terms energy: -137.258716 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -379.898495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.898495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.224454 (E_RNA) where: Base-Base interactions energy: -278.098 where: short stacking energy: -94.767 Base-Backbone interact. energy: -0.245 local terms energy: -107.880724 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -578.302670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.302670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.633163 (E_RNA) where: Base-Base interactions energy: -419.476 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.165 local terms energy: -158.992655 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -51.603 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: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -576.858868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.273475 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.001 local terms energy: -157.122710 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.695 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -556.279280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.279280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674868 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.001 local terms energy: -147.102528 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -567.031459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.031459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.415379 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.257 local terms energy: -164.055853 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -561.104600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.104600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.480386 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.000 local terms energy: -157.916020 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.955 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: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -555.652911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.274919 (E_RNA) where: Base-Base interactions energy: -403.893 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.009 local terms energy: -152.373115 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -534.883941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.883941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.741108 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.001 local terms energy: -140.114946 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -522.636290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.636290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.947082 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.003 local terms energy: -122.403415 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -47.472 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: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -522.026906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.026906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.209608 (E_RNA) where: Base-Base interactions energy: -389.877 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.002 local terms energy: -132.330539 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -377.692975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.692975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.477755 (E_RNA) where: Base-Base interactions energy: -268.616 where: short stacking energy: -98.662 Base-Backbone interact. energy: -0.782 local terms energy: -115.079766 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -584.647953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.647953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.690212 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.000 local terms energy: -160.123613 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -573.080201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.080201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.522044 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.123 local terms energy: -161.510212 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.232 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -555.780405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.670790 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.016 local terms energy: -149.517141 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.797 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: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -565.918000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.918000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.083395 (E_RNA) where: Base-Base interactions energy: -416.968 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.001 local terms energy: -149.373463 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -558.845512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.845512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510517 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.160 local terms energy: -155.353199 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -544.187393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.187393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.936944 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.184 local terms energy: -151.005192 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -46.478 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -544.390641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.943036 (E_RNA) where: Base-Base interactions energy: -396.784 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.179 local terms energy: -148.528116 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -534.367053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.708408 (E_RNA) where: Base-Base interactions energy: -387.523 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.001 local terms energy: -147.184747 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.761 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: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -516.562603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.562603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.135034 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.301 local terms energy: -132.503795 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -380.773924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.773924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.478446 (E_RNA) where: Base-Base interactions energy: -287.312 where: short stacking energy: -108.486 Base-Backbone interact. energy: 0.557 local terms energy: -103.903637 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 9.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -590.606993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.606993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125411 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.003 local terms energy: -172.717920 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -566.061172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.061172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663096 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.001 local terms energy: -153.247415 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -45.648 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -575.391235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.902195 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.337 local terms energy: -161.678377 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -548.622820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.622820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.221492 (E_RNA) where: Base-Base interactions energy: -405.400 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.006 local terms energy: -144.091623 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -565.549521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832693 (E_RNA) where: Base-Base interactions energy: -407.699 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.002 local terms energy: -158.132015 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -551.967315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.967315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.224531 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -154.038 Base-Backbone interact. energy: 0.352 local terms energy: -157.327283 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -48.990 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -549.326301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.326301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.689561 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.242 local terms energy: -148.029721 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -528.218382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.218382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.422153 (E_RNA) where: Base-Base interactions energy: -405.071 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.007 local terms energy: -123.344302 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -513.951587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.951587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.298455 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.003 local terms energy: -125.927893 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -45.382 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -371.550916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.550916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.890630 (E_RNA) where: Base-Base interactions energy: -267.856 where: short stacking energy: -95.769 Base-Backbone interact. energy: -1.807 local terms energy: -109.227378 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -588.665714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.174339 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.001 local terms energy: -164.411123 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -576.975948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231615 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.000 local terms energy: -155.733297 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -52.404 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -566.698279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.698279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.926872 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.142 local terms energy: -149.339109 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -563.518643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.518643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.558641 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.001 local terms energy: -148.632047 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -538.778416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.778416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.125526 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.003 local terms energy: -141.223791 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -560.976136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.425486 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.296 local terms energy: -157.177695 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -549.727891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.727891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.607370 (E_RNA) where: Base-Base interactions energy: -409.775 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.062 local terms energy: -140.770989 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -514.571620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.571620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.320501 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.012 local terms energy: -136.199214 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -514.053960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.053960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.852149 (E_RNA) where: Base-Base interactions energy: -392.658 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.020 local terms energy: -122.173869 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -45.332 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: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -359.029696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.029696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.538283 (E_RNA) where: Base-Base interactions energy: -260.127 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.675 local terms energy: -108.735887 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 10.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -585.297095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.125607 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.001 local terms energy: -167.765958 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -51.076 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -580.659495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213568 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.002 local terms energy: -173.756001 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -571.399122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590956 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.001 local terms energy: -152.021495 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -554.568627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.568627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811391 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.004 local terms energy: -140.943768 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -560.694269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.694269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.969117 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.002 local terms energy: -151.885158 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -538.525723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.525723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.366903 (E_RNA) where: Base-Base interactions energy: -388.973 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.007 local terms energy: -150.386725 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -522.802127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.802127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.253266 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -144.492 Base-Backbone interact. energy: -0.106 local terms energy: -128.303633 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -530.099531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.099531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.931242 (E_RNA) where: Base-Base interactions energy: -389.333 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.020 local terms energy: -141.653837 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -524.583230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.583230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.779889 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.280 local terms energy: -142.001189 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -370.010287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.010287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.918930 (E_RNA) where: Base-Base interactions energy: -270.622 where: short stacking energy: -105.457 Base-Backbone interact. energy: -0.419 local terms energy: -110.878589 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 11.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -593.445824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.616488 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.000 local terms energy: -165.499286 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -574.985532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655650 (E_RNA) where: Base-Base interactions energy: -411.910 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.001 local terms energy: -163.744906 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -565.969419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.785522 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -157.013 Base-Backbone interact. energy: 0.982 local terms energy: -167.059187 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.686 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -560.025621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.280367 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.014 local terms energy: -157.269189 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -539.096590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.096590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.374260 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.002 local terms energy: -133.648290 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -537.704416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.704416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.360815 (E_RNA) where: Base-Base interactions energy: -389.159 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.043 local terms energy: -149.159417 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -538.343866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.343866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.186874 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -146.920 Base-Backbone interact. energy: -0.020 local terms energy: -148.037721 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -539.180907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.747664 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.002 local terms energy: -142.136862 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -538.533868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.533868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.810524 (E_RNA) where: Base-Base interactions energy: -385.004 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.005 local terms energy: -153.801288 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.321 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: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -357.379174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.379174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.172353 (E_RNA) where: Base-Base interactions energy: -265.636 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.151 local terms energy: -100.386033 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 8.793 (S_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: 322 Temperature: 0.900000 Total energy: -576.950433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056151 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.001 local terms energy: -159.866207 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -575.294764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.294764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.042226 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.001 local terms energy: -158.821798 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.710 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: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -572.121636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.121636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.759312 (E_RNA) where: Base-Base interactions energy: -413.170 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.130 local terms energy: -160.381907 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -565.850331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.850331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.436646 (E_RNA) where: Base-Base interactions energy: -415.440 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.001 local terms energy: -152.827782 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -547.486347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.486347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.821296 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.004 local terms energy: -146.424903 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -541.335397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.335397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.959816 (E_RNA) where: Base-Base interactions energy: -395.863 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.084 local terms energy: -146.013014 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -541.315382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.315382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.414304 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.001 local terms energy: -139.785976 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -531.970132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.970132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.531734 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.001 local terms energy: -139.747109 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -41.209 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: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -511.062086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.062086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.341230 (E_RNA) where: Base-Base interactions energy: -371.607 where: short stacking energy: -133.701 Base-Backbone interact. energy: -0.013 local terms energy: -140.721370 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -354.063143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.063143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.414426 (E_RNA) where: Base-Base interactions energy: -263.194 where: short stacking energy: -100.491 Base-Backbone interact. energy: -1.001 local terms energy: -113.219687 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 23.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -579.724936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.724936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090182 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.002 local terms energy: -162.699325 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -563.667310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.992324 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.290 local terms energy: -146.059480 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -568.690210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.690210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.840707 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.125 local terms energy: -155.104798 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -565.461278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.461278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.029297 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.002 local terms energy: -154.333302 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.902 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: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -561.242241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.526355 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.575 local terms energy: -156.325079 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -552.761261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.761261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290839 (E_RNA) where: Base-Base interactions energy: -403.917 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.006 local terms energy: -149.367883 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -543.865983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.865983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877088 (E_RNA) where: Base-Base interactions energy: -406.828 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.001 local terms energy: -138.048066 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -506.296875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.296875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.515240 (E_RNA) where: Base-Base interactions energy: -377.334 where: short stacking energy: -138.630 Base-Backbone interact. energy: -0.005 local terms energy: -129.176316 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -506.817156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.817156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.616422 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -136.899 Base-Backbone interact. energy: 0.801 local terms energy: -131.325871 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -352.029909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.029909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.194600 (E_RNA) where: Base-Base interactions energy: -265.812 where: short stacking energy: -99.996 Base-Backbone interact. energy: 2.748 local terms energy: -97.130635 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -582.372766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.481182 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.000 local terms energy: -166.371578 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -573.910449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.910449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318931 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.001 local terms energy: -153.369658 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -575.509090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.509090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025552 (E_RNA) where: Base-Base interactions energy: -416.961 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.747 local terms energy: -158.317444 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.181 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: 324 Temperature: 1.050000 Total energy: -562.934132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.934132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.854846 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.576 local terms energy: -154.087232 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -561.398135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.696274 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.000 local terms energy: -158.004909 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -547.487541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.487541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.150422 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -151.866 Base-Backbone interact. energy: 1.420 local terms energy: -153.335362 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -519.777764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.777764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.470111 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.079 local terms energy: -134.748343 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -543.519458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.519458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.690266 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.001 local terms energy: -138.473231 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -49.688 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -514.640233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.640233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.266489 (E_RNA) where: Base-Base interactions energy: -387.108 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.003 local terms energy: -128.155722 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -402.351796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.351796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.573465 (E_RNA) where: Base-Base interactions energy: -296.379 where: short stacking energy: -108.918 Base-Backbone interact. energy: -0.318 local terms energy: -113.876197 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -580.314187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.679424 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.003 local terms energy: -165.802685 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -49.682 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -581.577797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.577797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.775869 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.588 local terms energy: -166.082827 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -579.895960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187302 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.001 local terms energy: -166.033140 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -51.179 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -569.826199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.011902 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.159 local terms energy: -155.337256 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -558.733789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.838832 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.157 local terms energy: -153.013465 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -549.944651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.944651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.136702 (E_RNA) where: Base-Base interactions energy: -392.704 where: short stacking energy: -155.429 Base-Backbone interact. energy: 0.609 local terms energy: -158.042217 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -528.162738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.162738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.796974 (E_RNA) where: Base-Base interactions energy: -398.515 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.005 local terms energy: -130.277749 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -529.818365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.818365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228890 (E_RNA) where: Base-Base interactions energy: -391.920 where: short stacking energy: -145.226 Base-Backbone interact. energy: -0.001 local terms energy: -138.307512 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -529.810189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.810189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.045583 (E_RNA) where: Base-Base interactions energy: -381.125 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.459 local terms energy: -150.461075 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -421.793790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.793790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.891231 (E_RNA) where: Base-Base interactions energy: -308.212 where: short stacking energy: -105.582 Base-Backbone interact. energy: 7.329 local terms energy: -125.008876 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -585.967794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.967794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666051 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.455 local terms energy: -168.688791 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -49.432 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: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -572.100400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.135898 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -158.379 Base-Backbone interact. energy: 0.228 local terms energy: -155.211455 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -567.968198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.968198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414813 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.001 local terms energy: -160.190824 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -564.087577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.087577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.456959 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.000 local terms energy: -158.172628 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.418 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: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -562.697966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.697966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300660 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -157.979 Base-Backbone interact. energy: 0.082 local terms energy: -152.479075 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -551.059275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.059275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.430933 (E_RNA) where: Base-Base interactions energy: -400.094 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.004 local terms energy: -151.332970 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -546.613753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.613753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.991902 (E_RNA) where: Base-Base interactions energy: -400.980 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.001 local terms energy: -146.010949 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -47.648 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -530.926302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.926302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.709721 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.001 local terms energy: -141.037422 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -533.218489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.218489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.937894 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.125 local terms energy: -136.588267 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -452.838344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.838344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.349275 (E_RNA) where: Base-Base interactions energy: -339.926 where: short stacking energy: -129.205 Base-Backbone interact. energy: 1.288 local terms energy: -116.710728 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -585.804526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309117 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.042 local terms energy: -158.096253 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -580.151134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.151134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.391311 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.165 local terms energy: -159.113060 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.733 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: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -581.018589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177895 (E_RNA) where: Base-Base interactions energy: -412.349 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.576 local terms energy: -168.530922 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -577.952215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.804346 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.006 local terms energy: -167.615845 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -52.218 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -565.449934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783132 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.001 local terms energy: -162.036326 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -47.576 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -548.945613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.945613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526959 (E_RNA) where: Base-Base interactions energy: -407.296 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.006 local terms energy: -142.225366 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -49.946 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -536.704011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.704011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.577161 (E_RNA) where: Base-Base interactions energy: -395.513 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.050 local terms energy: -142.014909 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -48.340 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -530.491393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.491393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773975 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.012 local terms energy: -134.145738 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -528.222910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.222910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.971027 (E_RNA) where: Base-Base interactions energy: -386.563 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.004 local terms energy: -142.403944 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.262 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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -438.727798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.727798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.414934 (E_RNA) where: Base-Base interactions energy: -327.033 where: short stacking energy: -118.656 Base-Backbone interact. energy: 1.619 local terms energy: -118.000794 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 4.687 (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: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -584.586649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.586649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936174 (E_RNA) where: Base-Base interactions energy: -417.368 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.290 local terms energy: -167.277801 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.921 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -579.167618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620958 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.003 local terms energy: -163.547852 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -51.634 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: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -572.774659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.113354 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.003 local terms energy: -162.031806 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -573.776963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.776963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178981 (E_RNA) where: Base-Base interactions energy: -414.820 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.000 local terms energy: -159.619694 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -561.358691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538245 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -157.650 Base-Backbone interact. energy: 1.550 local terms energy: -152.477438 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -51.678 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: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -558.458780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562449 (E_RNA) where: Base-Base interactions energy: -397.843 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.005 local terms energy: -160.715098 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -522.575905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.575905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.203123 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.248 local terms energy: -128.993808 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -46.049 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -538.183384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.183384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.207858 (E_RNA) where: Base-Base interactions energy: -395.231 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.003 local terms energy: -143.973220 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.711 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -530.762789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.762789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.790064 (E_RNA) where: Base-Base interactions energy: -386.254 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.473 local terms energy: -145.063389 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -48.539 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: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -455.199807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.199807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.316140 (E_RNA) where: Base-Base interactions energy: -329.648 where: short stacking energy: -117.907 Base-Backbone interact. energy: -0.254 local terms energy: -127.414803 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -584.875236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.875236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199982 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.049 local terms energy: -164.971033 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.457 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -583.084700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.084700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185943 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.169 local terms energy: -167.063782 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.251 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: 329 Temperature: 1.000000 Total energy: -568.935944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.935944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.568254 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.001 local terms energy: -152.224141 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -565.569267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854085 (E_RNA) where: Base-Base interactions energy: -406.616 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.001 local terms energy: -159.237099 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -51.450 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: 329 Temperature: 1.100000 Total energy: -559.817711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.817711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.344017 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.027 local terms energy: -157.914066 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -549.967505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.130486 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.041 local terms energy: -139.596735 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -48.740 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -522.876848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.876848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.233417 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.013 local terms energy: -140.589004 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -540.964682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.964682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.680631 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -148.257 Base-Backbone interact. energy: 0.200 local terms energy: -150.176081 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.153 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: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -525.463164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.463164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.964170 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.737 local terms energy: -141.786098 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -453.623572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.623572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.733994 (E_RNA) where: Base-Base interactions energy: -338.226 where: short stacking energy: -127.817 Base-Backbone interact. energy: -0.334 local terms energy: -121.173467 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 6.110 (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: 330 Temperature: 0.900000 Total energy: -579.697510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.697510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.868883 (E_RNA) where: Base-Base interactions energy: -419.511 where: short stacking energy: -162.927 Base-Backbone interact. energy: 0.270 local terms energy: -160.627832 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -593.030496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290018 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.001 local terms energy: -173.488036 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -570.224380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.224380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828152 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.006 local terms energy: -158.541638 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -569.984361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.984361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.109837 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.001 local terms energy: -172.593553 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -557.712423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.712423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.218040 (E_RNA) where: Base-Base interactions energy: -397.314 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.001 local terms energy: -160.903148 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -551.329858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.329858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.938773 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.388 local terms energy: -144.949247 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -546.509612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.509612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013723 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.027 local terms energy: -142.367489 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.816 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -531.434977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.434977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.874637 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.008 local terms energy: -140.734099 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -522.382676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.382676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.768486 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -148.865 Base-Backbone interact. energy: -0.001 local terms energy: -134.917299 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -440.330221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.330221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.662726 (E_RNA) where: Base-Base interactions energy: -317.533 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.617 local terms energy: -125.512649 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 3.333 (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: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -586.040027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175402 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.305 local terms energy: -164.031437 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -587.707542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804750 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.816 local terms energy: -161.271991 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -574.230414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.230414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.458864 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.049 local terms energy: -158.128799 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -564.526784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.526784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116033 (E_RNA) where: Base-Base interactions energy: -410.313 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.002 local terms energy: -154.800620 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.836 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: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -556.438981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.777322 (E_RNA) where: Base-Base interactions energy: -411.149 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.001 local terms energy: -145.626715 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -547.387234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.387234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.660423 (E_RNA) where: Base-Base interactions energy: -399.146 where: short stacking energy: -156.236 Base-Backbone interact. energy: 2.442 local terms energy: -150.956285 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -46.160 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: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -539.819033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.819033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.907640 (E_RNA) where: Base-Base interactions energy: -390.690 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.001 local terms energy: -150.294766 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -537.413442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.413442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.825288 (E_RNA) where: Base-Base interactions energy: -390.553 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.002 local terms energy: -147.270781 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -523.701674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.701674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.658545 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.001 local terms energy: -142.160232 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -48.549 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: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -434.760169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.760169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.947402 (E_RNA) where: Base-Base interactions energy: -320.909 where: short stacking energy: -117.262 Base-Backbone interact. energy: 3.377 local terms energy: -119.415823 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -33.827 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: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -580.378423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568112 (E_RNA) where: Base-Base interactions energy: -421.944 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.577 local terms energy: -159.610937 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -579.063888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.063888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332693 (E_RNA) where: Base-Base interactions energy: -418.478 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.008 local terms energy: -160.847260 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -564.680247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.680247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.739124 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.042 local terms energy: -150.855648 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -561.871863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.871863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232596 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.004 local terms energy: -161.791025 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -555.715162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.715162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.267552 (E_RNA) where: Base-Base interactions energy: -402.315 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.029 local terms energy: -153.923558 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -546.953780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.953780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.866377 (E_RNA) where: Base-Base interactions energy: -394.905 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.000 local terms energy: -152.961093 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -533.188931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.188931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.081775 (E_RNA) where: Base-Base interactions energy: -387.054 where: short stacking energy: -142.276 Base-Backbone interact. energy: -0.003 local terms energy: -148.024111 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -535.282975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.282975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.917928 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.398 local terms energy: -140.299930 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -534.353066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.353066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.037812 (E_RNA) where: Base-Base interactions energy: -390.511 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.004 local terms energy: -144.522869 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -428.282256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.282256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.374841 (E_RNA) where: Base-Base interactions energy: -316.320 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.082 local terms energy: -114.972696 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -584.220205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.220205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.248459 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.000 local terms energy: -160.737440 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -577.103692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.103692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801590 (E_RNA) where: Base-Base interactions energy: -413.617 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.000 local terms energy: -164.184605 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.385 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -570.054158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.146349 (E_RNA) where: Base-Base interactions energy: -410.329 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.043 local terms energy: -159.774885 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -549.175404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.572628 (E_RNA) where: Base-Base interactions energy: -400.130 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.001 local terms energy: -149.441039 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -51.330 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -546.472185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.472185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.078562 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.012 local terms energy: -150.405176 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -559.597609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.597609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.140617 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.002 local terms energy: -145.536512 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.998 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -546.542713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.902536 (E_RNA) where: Base-Base interactions energy: -402.441 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.368 local terms energy: -144.093467 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -538.965488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.965488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.356045 (E_RNA) where: Base-Base interactions energy: -380.860 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.043 local terms energy: -159.009750 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -512.516209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.516209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.898942 (E_RNA) where: Base-Base interactions energy: -367.079 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.246 local terms energy: -145.574356 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -426.621420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.621420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.449193 (E_RNA) where: Base-Base interactions energy: -307.980 where: short stacking energy: -110.861 Base-Backbone interact. energy: -0.051 local terms energy: -121.417527 where: bonds (distance) C4'-P energy: -8.469 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -573.413132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.413132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.782519 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.003 local terms energy: -157.874413 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -579.476456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.476456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743913 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.042 local terms energy: -159.138552 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.122 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -570.981299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.981299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.424488 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.003 local terms energy: -153.942394 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -560.819005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.819005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982017 (E_RNA) where: Base-Base interactions energy: -407.038 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.164 local terms energy: -153.780247 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -558.921211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566093 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.002 local terms energy: -160.671807 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.272 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -546.381823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.381823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657878 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.001 local terms energy: -143.474804 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -536.729496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.729496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.675293 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.063 local terms energy: -142.001971 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -48.347 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -538.640484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.640484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.483638 (E_RNA) where: Base-Base interactions energy: -395.440 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.238 local terms energy: -143.805678 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -526.477516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.477516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.928601 (E_RNA) where: Base-Base interactions energy: -386.204 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.042 local terms energy: -140.682478 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -438.037772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.037772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.808764 (E_RNA) where: Base-Base interactions energy: -325.002 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.062 local terms energy: -115.745042 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -587.135931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.135931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.407470 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.003 local terms energy: -163.820280 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -575.878839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.878839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213357 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.001 local terms energy: -155.884466 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -581.756560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075117 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.709 local terms energy: -161.430452 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -563.044974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.044974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.453504 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.001 local terms energy: -154.781619 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -551.436517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.790698 (E_RNA) where: Base-Base interactions energy: -401.996 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.003 local terms energy: -149.792393 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -48.791 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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -540.493426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.493426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.330741 (E_RNA) where: Base-Base interactions energy: -402.129 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.042 local terms energy: -139.159491 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -540.770244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.770244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.157418 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.002 local terms energy: -150.049591 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.642 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -538.824924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.824924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426664 (E_RNA) where: Base-Base interactions energy: -393.648 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.016 local terms energy: -145.762718 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -48.328 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -528.175418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.175418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.659831 (E_RNA) where: Base-Base interactions energy: -387.394 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.006 local terms energy: -141.259714 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -433.497885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.497885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.437780 (E_RNA) where: Base-Base interactions energy: -316.565 where: short stacking energy: -116.427 Base-Backbone interact. energy: 0.534 local terms energy: -120.407469 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -581.659042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.659042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.096977 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.001 local terms energy: -156.822245 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.491 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: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -579.781216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.781216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187434 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.003 local terms energy: -159.434179 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.500 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -576.203204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.203204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.730370 (E_RNA) where: Base-Base interactions energy: -414.527 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.209 local terms energy: -161.994952 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -575.780274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929782 (E_RNA) where: Base-Base interactions energy: -412.710 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.005 local terms energy: -163.214991 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -560.466448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961308 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.003 local terms energy: -151.323199 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -549.452020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.452020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952525 (E_RNA) where: Base-Base interactions energy: -398.044 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.213 local terms energy: -151.696071 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -535.916661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.916661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.652967 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -149.873 Base-Backbone interact. energy: -0.006 local terms energy: -141.932765 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -49.891 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -537.185893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.185893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.278691 (E_RNA) where: Base-Base interactions energy: -390.935 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.001 local terms energy: -147.343107 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -532.413444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.413444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321259 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.007 local terms energy: -153.699201 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -428.755292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.755292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.211630 (E_RNA) where: Base-Base interactions energy: -327.876 where: short stacking energy: -124.643 Base-Backbone interact. energy: 0.303 local terms energy: -104.638666 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -585.322220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647685 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.001 local terms energy: -158.881221 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -580.921454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.921454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117766 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.002 local terms energy: -161.836296 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -573.852959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322668 (E_RNA) where: Base-Base interactions energy: -415.928 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.001 local terms energy: -158.394006 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -570.358806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.358806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.939057 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -158.492 Base-Backbone interact. energy: 0.538 local terms energy: -161.204087 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -48.696 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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -569.237079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.613819 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.002 local terms energy: -154.465442 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -46.017 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -551.788593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.788593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.948447 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.008 local terms energy: -141.082818 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -537.690701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.690701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.272492 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.500 local terms energy: -138.495677 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -528.774118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.774118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.462205 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.044 local terms energy: -130.451674 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -525.365995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.365995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.054804 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.008 local terms energy: -139.982795 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -438.713854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.713854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.617646 (E_RNA) where: Base-Base interactions energy: -326.581 where: short stacking energy: -114.525 Base-Backbone interact. energy: -0.421 local terms energy: -113.615716 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -585.565854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.565854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830871 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.000 local terms energy: -162.737820 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -590.239053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.239053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.466249 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.024 local terms energy: -168.956867 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -572.065996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.065996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385461 (E_RNA) where: Base-Base interactions energy: -412.554 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.002 local terms energy: -159.830193 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -557.247660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.247660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.694533 (E_RNA) where: Base-Base interactions energy: -401.034 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.001 local terms energy: -156.659957 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -550.729147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.729147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.487051 (E_RNA) where: Base-Base interactions energy: -410.749 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.157 local terms energy: -140.580865 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -47.710 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -547.084723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.084723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.182477 (E_RNA) where: Base-Base interactions energy: -396.628 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.576 local terms energy: -149.978485 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -47.072 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: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -544.353582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.353582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.110022 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.043 local terms energy: -139.748798 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -556.508538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.508538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938007 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.239 local terms energy: -143.389435 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -49.871 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -520.786910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.786910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.944343 (E_RNA) where: Base-Base interactions energy: -383.883 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.011 local terms energy: -138.712183 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -433.839762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.839762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.599469 (E_RNA) where: Base-Base interactions energy: -326.872 where: short stacking energy: -128.888 Base-Backbone interact. energy: -0.313 local terms energy: -112.414704 where: bonds (distance) C4'-P energy: -4.466 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -586.966513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.966513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.282786 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.164 local terms energy: -158.764326 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.382 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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -578.988738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.988738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.099036 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.239 local terms energy: -157.378478 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -574.261840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.507033 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.002 local terms energy: -161.108652 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -49.272 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -570.697383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.697383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.147936 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.002 local terms energy: -158.738560 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -556.751616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.751616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039450 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.002 local terms energy: -148.965491 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -543.171313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.171313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434161 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.001 local terms energy: -148.775345 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -548.843064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.473479 (E_RNA) where: Base-Base interactions energy: -395.133 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.001 local terms energy: -154.339349 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -525.055324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.055324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.286606 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.014 local terms energy: -132.424244 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -532.616035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.616035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.090751 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.001 local terms energy: -134.201998 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -436.561268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.561268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.770114 (E_RNA) where: Base-Base interactions energy: -325.078 where: short stacking energy: -121.186 Base-Backbone interact. energy: 0.177 local terms energy: -119.869110 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -583.410794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.410794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624418 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.001 local terms energy: -155.855730 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -47.265 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -584.431954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.431954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896167 (E_RNA) where: Base-Base interactions energy: -414.432 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.000 local terms energy: -170.463560 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -569.988216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.988216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.293004 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.001 local terms energy: -153.387444 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.623 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: 340 Temperature: 1.050000 Total energy: -561.764387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.132744 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.651 local terms energy: -161.537792 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -551.045061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.296559 (E_RNA) where: Base-Base interactions energy: -402.581 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.403 local terms energy: -148.312381 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -551.094857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.094857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251831 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.002 local terms energy: -144.560250 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -537.118453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.118453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.772931 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.002 local terms energy: -146.173180 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -513.103099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.103099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.742875 (E_RNA) where: Base-Base interactions energy: -379.406 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.007 local terms energy: -134.856482 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -439.569361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.569361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.253045 (E_RNA) where: Base-Base interactions energy: -324.526 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.590 local terms energy: -116.136496 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -34.740 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: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -512.635158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.635158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.061009 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.003 local terms energy: -135.623151 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -585.423669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.570605 (E_RNA) where: Base-Base interactions energy: -418.269 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.477 local terms energy: -166.841996 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -580.860298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.658041 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.002 local terms energy: -164.690602 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.293 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: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -566.702161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.771642 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.007 local terms energy: -154.938863 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -558.472963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.472963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.814296 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.002 local terms energy: -141.970646 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -551.202315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.202315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.353457 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.003 local terms energy: -139.962758 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -542.291505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.612376 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.004 local terms energy: -142.436800 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -545.563166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.563166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.160228 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.044 local terms energy: -149.891021 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -49.362 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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -536.641348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.641348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.584557 (E_RNA) where: Base-Base interactions energy: -386.426 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.509 local terms energy: -150.649337 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -49.201 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -460.964291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.964291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.025557 (E_RNA) where: Base-Base interactions energy: -342.881 where: short stacking energy: -128.838 Base-Backbone interact. energy: 0.200 local terms energy: -122.344388 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -40.173 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: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -502.955719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.955719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.431914 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.926 local terms energy: -127.426283 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -48.037 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -580.557836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.557836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.934754 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.011 local terms energy: -166.696261 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.607 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: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -582.804968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.804968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423137 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.004 local terms energy: -168.191393 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.561 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: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -586.483001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.483001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736555 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.001 local terms energy: -160.660657 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -564.629889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.629889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251140 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.042 local terms energy: -148.919468 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -562.803966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.970334 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.016 local terms energy: -148.291379 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -51.124 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -537.531433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.848452 (E_RNA) where: Base-Base interactions energy: -399.418 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.338 local terms energy: -138.092371 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -543.202477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.202477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.950740 (E_RNA) where: Base-Base interactions energy: -396.992 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.002 local terms energy: -146.956319 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -535.236483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.236483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.522502 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.003 local terms energy: -144.853819 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -527.586405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.586405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.297363 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.043 local terms energy: -144.522987 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -460.080135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.080135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.689548 (E_RNA) where: Base-Base interactions energy: -346.943 where: short stacking energy: -128.596 Base-Backbone interact. energy: 2.053 local terms energy: -118.799377 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -583.393582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.393582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796289 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.583 local terms energy: -164.041301 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -582.146669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.287567 (E_RNA) where: Base-Base interactions energy: -419.393 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.006 local terms energy: -162.888815 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -571.799288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.839173 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.002 local terms energy: -153.468313 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -576.857062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220546 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.002 local terms energy: -155.352387 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -561.188041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.188041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.522694 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.124 local terms energy: -151.472015 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -543.517648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.517648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.683463 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.017 local terms energy: -143.165090 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.356 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: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -541.426605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.426605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.547606 (E_RNA) where: Base-Base interactions energy: -404.462 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.002 local terms energy: -138.083588 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -45.580 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: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -532.287819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.287819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.374371 (E_RNA) where: Base-Base interactions energy: -395.111 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.003 local terms energy: -138.259961 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -516.071275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.071275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.866613 (E_RNA) where: Base-Base interactions energy: -377.771 where: short stacking energy: -141.381 Base-Backbone interact. energy: 0.770 local terms energy: -140.403161 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -445.671427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.671427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.844158 (E_RNA) where: Base-Base interactions energy: -320.512 where: short stacking energy: -116.240 Base-Backbone interact. energy: 0.376 local terms energy: -128.707788 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -576.648401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.648401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218208 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.043 local terms energy: -154.280747 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -575.897808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.897808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.526194 (E_RNA) where: Base-Base interactions energy: -411.868 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.240 local terms energy: -164.418630 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.535 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: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -574.348815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.348815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.575764 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.002 local terms energy: -156.060506 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -562.448032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.448032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930101 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.014 local terms energy: -156.057766 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -50.094 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: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -551.928817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.116916 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.000 local terms energy: -150.389004 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.058 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: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -530.462164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.462164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.816548 (E_RNA) where: Base-Base interactions energy: -399.301 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.030 local terms energy: -131.485928 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -536.481723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.481723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.933429 (E_RNA) where: Base-Base interactions energy: -385.616 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.123 local terms energy: -151.194716 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -45.026 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: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -537.101504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.101504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.340936 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.043 local terms energy: -152.274275 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -533.705965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.705965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.133549 (E_RNA) where: Base-Base interactions energy: -387.466 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.017 local terms energy: -146.650507 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -451.403126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.403126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.196020 (E_RNA) where: Base-Base interactions energy: -323.910 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.425 local terms energy: -127.860745 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -36.268 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -581.407456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.407456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519749 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.025 local terms energy: -162.076204 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -577.984098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.698601 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.001 local terms energy: -158.855255 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -573.369214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.616345 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.002 local terms energy: -153.858595 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -560.448836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.448836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.580682 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.122 local terms energy: -145.567200 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -559.340535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.340535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.036026 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.007 local terms energy: -154.908841 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.010 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -536.057982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.373388 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.009 local terms energy: -141.461216 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -552.192055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.192055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.971713 (E_RNA) where: Base-Base interactions energy: -405.666 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.003 local terms energy: -147.302880 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.724 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -528.741960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.741960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.700901 (E_RNA) where: Base-Base interactions energy: -396.042 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.002 local terms energy: -133.656551 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -46.864 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -530.609111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.609111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.634072 (E_RNA) where: Base-Base interactions energy: -388.336 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.023 local terms energy: -146.202888 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.927 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -440.718148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.718148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.702962 (E_RNA) where: Base-Base interactions energy: -319.936 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.527 local terms energy: -126.240006 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 5.985 (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: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -581.946584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.946584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957773 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.241 local terms energy: -160.155871 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -577.965473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.558105 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.001 local terms energy: -164.328620 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -580.362274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.362274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.860863 (E_RNA) where: Base-Base interactions energy: -417.922 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.000 local terms energy: -162.938646 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -568.551220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.856545 (E_RNA) where: Base-Base interactions energy: -409.693 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.042 local terms energy: -159.122211 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -557.507044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.507044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.797580 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.010 local terms energy: -151.744174 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -550.700992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.700992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.038684 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.412 local terms energy: -154.027219 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -548.186353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.056911 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.005 local terms energy: -150.780889 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -523.965377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.965377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.078699 (E_RNA) where: Base-Base interactions energy: -400.420 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.001 local terms energy: -125.140259 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 1.113 (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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -522.240296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.240296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.421245 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.004 local terms energy: -129.975672 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -452.093683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.093683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.186568 (E_RNA) where: Base-Base interactions energy: -335.346 where: short stacking energy: -116.575 Base-Backbone interact. energy: -0.818 local terms energy: -120.021897 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -580.115708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.115708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405399 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.003 local terms energy: -167.771120 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -580.074534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.074534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548926 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.001 local terms energy: -165.224281 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -571.979532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.979532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.194634 (E_RNA) where: Base-Base interactions energy: -410.942 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.003 local terms energy: -161.249678 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -574.893164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.893164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.987151 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.000 local terms energy: -157.754387 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -550.509328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.968890 (E_RNA) where: Base-Base interactions energy: -407.605 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.281 local terms energy: -143.082989 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -550.711492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.066306 (E_RNA) where: Base-Base interactions energy: -398.082 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.122 local terms energy: -152.862365 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -544.492789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.492789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.885376 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -151.838 Base-Backbone interact. energy: -0.045 local terms energy: -145.799392 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -541.857220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.857220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.189961 (E_RNA) where: Base-Base interactions energy: -397.941 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.283 local terms energy: -143.965768 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -516.448607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.448607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.099368 (E_RNA) where: Base-Base interactions energy: -382.418 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.002 local terms energy: -134.679247 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -49.322 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: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -460.774172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.774172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.037163 (E_RNA) where: Base-Base interactions energy: -341.866 where: short stacking energy: -130.838 Base-Backbone interact. energy: -0.260 local terms energy: -122.911970 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -579.920294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.920294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.036966 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.001 local terms energy: -159.226930 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -578.612815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.612815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.935782 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.000 local terms energy: -163.515617 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.048 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: 348 Temperature: 1.000000 Total energy: -578.218997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.300858 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.000 local terms energy: -161.907622 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -564.227193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.227193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.772831 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.000 local terms energy: -150.838829 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -558.495371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.495371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.869282 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.006 local terms energy: -150.262498 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -549.712939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.698288 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.047 local terms energy: -153.470989 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -46.729 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -544.116953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.116953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.747630 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.002 local terms energy: -149.670092 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -49.534 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -532.962644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.962644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.063073 (E_RNA) where: Base-Base interactions energy: -401.821 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.489 local terms energy: -130.753599 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.887 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -521.202536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.202536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934470 (E_RNA) where: Base-Base interactions energy: -375.517 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.039 local terms energy: -146.799800 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -445.660636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.660636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.365797 (E_RNA) where: Base-Base interactions energy: -340.508 where: short stacking energy: -124.039 Base-Backbone interact. energy: 2.533 local terms energy: -111.390861 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -589.558588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.558588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718727 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.001 local terms energy: -163.789074 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -51.714 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -570.425787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.602800 (E_RNA) where: Base-Base interactions energy: -413.211 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.156 local terms energy: -157.235466 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -577.836022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.836022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358614 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.004 local terms energy: -161.733454 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -564.555778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.555778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.264811 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.001 local terms energy: -160.970559 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.422 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -548.670164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.670164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.096582 (E_RNA) where: Base-Base interactions energy: -396.879 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.000 local terms energy: -152.217533 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -47.472 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: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -550.542147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.542147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709044 (E_RNA) where: Base-Base interactions energy: -397.734 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.001 local terms energy: -153.211606 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -521.009751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.009751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.617671 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.583 local terms energy: -131.473369 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -539.634177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.634177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.270146 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.001 local terms energy: -154.818715 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -546.204752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.204752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.760018 (E_RNA) where: Base-Base interactions energy: -400.973 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.013 local terms energy: -147.117929 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -442.844171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.844171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.376254 (E_RNA) where: Base-Base interactions energy: -347.065 where: short stacking energy: -132.282 Base-Backbone interact. energy: -0.843 local terms energy: -96.467632 where: bonds (distance) C4'-P energy: -3.550 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -582.676408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.676408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075506 (E_RNA) where: Base-Base interactions energy: -422.799 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.003 local terms energy: -160.273711 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -47.989 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: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -574.984236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.984236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105442 (E_RNA) where: Base-Base interactions energy: -419.253 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.004 local terms energy: -155.848657 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -577.488295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.734459 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.001 local terms energy: -161.582173 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -565.119738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.119738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539874 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.002 local terms energy: -151.499996 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -555.998787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.356002 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.001 local terms energy: -153.165620 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -544.351760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.351760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.693027 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.002 local terms energy: -144.639319 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -549.012911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.053692 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.042 local terms energy: -151.508979 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -526.711005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.711005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.035242 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.009 local terms energy: -130.039201 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -520.078526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.078526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.730073 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -146.315 Base-Backbone interact. energy: -0.002 local terms energy: -142.497736 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -441.551759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.551759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.856952 (E_RNA) where: Base-Base interactions energy: -328.654 where: short stacking energy: -116.409 Base-Backbone interact. energy: -0.080 local terms energy: -122.123043 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 9.305 (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: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -588.198434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.198434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.254629 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.015 local terms energy: -165.343043 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -588.234442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.234442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439410 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.001 local terms energy: -165.618250 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -566.205538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.290529 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.011 local terms energy: -152.369525 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -564.264914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331508 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.142 local terms energy: -161.473955 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.067 (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: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -556.846061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.846061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.182529 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.037 local terms energy: -148.956401 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -561.041210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.892288 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.001 local terms energy: -157.199449 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -538.263349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.263349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.852147 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.041 local terms energy: -141.642323 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -46.613 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -526.139284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.139284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.694779 (E_RNA) where: Base-Base interactions energy: -395.370 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.168 local terms energy: -131.157393 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -538.823538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.823538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.487370 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.001 local terms energy: -146.134014 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -463.182127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.182127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.445552 (E_RNA) where: Base-Base interactions energy: -340.853 where: short stacking energy: -126.028 Base-Backbone interact. energy: 2.027 local terms energy: -126.619675 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -582.690850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.690850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.102602 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.001 local terms energy: -163.192109 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.338 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -576.463416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.593004 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.575 local terms energy: -160.832379 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -574.098767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.098767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.570325 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.674 local terms energy: -165.332967 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.985 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: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -565.072749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.072749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.197417 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.001 local terms energy: -155.429500 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -552.993338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.993338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.527433 (E_RNA) where: Base-Base interactions energy: -408.185 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.222 local terms energy: -145.120226 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.365 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -551.524113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.524113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.921265 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.015 local terms energy: -144.981447 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -532.335187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.335187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.250397 (E_RNA) where: Base-Base interactions energy: -385.414 where: short stacking energy: -143.953 Base-Backbone interact. energy: -0.121 local terms energy: -147.715525 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -541.314285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.314285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.710729 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.003 local terms energy: -148.339310 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -527.840866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.840866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655104 (E_RNA) where: Base-Base interactions energy: -390.219 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.015 local terms energy: -138.421243 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -49.011 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -438.872092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.872092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.225843 (E_RNA) where: Base-Base interactions energy: -332.603 where: short stacking energy: -119.545 Base-Backbone interact. energy: -0.014 local terms energy: -107.609076 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -30.598 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -585.036607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.327793 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.000 local terms energy: -163.213442 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -582.619306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.787675 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.001 local terms energy: -167.762394 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -569.328275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.649977 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.003 local terms energy: -157.379110 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.185 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -561.584688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.980931 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -151.634 Base-Backbone interact. energy: -1.007 local terms energy: -159.420725 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -561.086350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.216476 (E_RNA) where: Base-Base interactions energy: -406.276 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.001 local terms energy: -154.939394 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -538.300987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.300987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.749529 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.001 local terms energy: -143.237683 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -541.701657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.701657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.075859 (E_RNA) where: Base-Base interactions energy: -402.236 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.001 local terms energy: -139.838914 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -533.280783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.280783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.993233 (E_RNA) where: Base-Base interactions energy: -391.144 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.016 local terms energy: -142.833175 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -531.738717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.738717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.396913 (E_RNA) where: Base-Base interactions energy: -390.092 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.004 local terms energy: -142.590018 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -450.909778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.909778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.809967 (E_RNA) where: Base-Base interactions energy: -346.336 where: short stacking energy: -129.381 Base-Backbone interact. energy: 0.312 local terms energy: -105.785503 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -35.430 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -579.074570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277082 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.002 local terms energy: -169.419668 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.945 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -581.389846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.389846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519533 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.001 local terms energy: -160.803053 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -573.060164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.060164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102336 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.192 local terms energy: -149.973340 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -51.223 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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -560.938892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.938892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327624 (E_RNA) where: Base-Base interactions energy: -410.626 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.000 local terms energy: -150.701593 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -554.969292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.969292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.279669 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.007 local terms energy: -154.905684 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -530.596803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.596803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.220187 (E_RNA) where: Base-Base interactions energy: -384.858 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.065 local terms energy: -146.297032 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -44.432 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: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -549.792029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.792029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231332 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.126 local terms energy: -153.829274 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -527.170917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.170917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.531531 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -145.817 Base-Backbone interact. energy: -0.050 local terms energy: -140.992034 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -522.294790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.294790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.609152 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.002 local terms energy: -136.734818 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -461.779847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.779847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.112251 (E_RNA) where: Base-Base interactions energy: -336.900 where: short stacking energy: -122.572 Base-Backbone interact. energy: -0.061 local terms energy: -130.151572 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -588.062723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.238233 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.001 local terms energy: -170.904187 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -572.850202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.850202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032975 (E_RNA) where: Base-Base interactions energy: -411.101 where: short stacking energy: -159.018 Base-Backbone interact. energy: 1.922 local terms energy: -163.853836 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -579.577247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.577247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.266414 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.000 local terms energy: -159.964486 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.444 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: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -567.355539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.475849 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.007 local terms energy: -158.262463 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -561.746686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.746686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.106474 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.001 local terms energy: -158.126246 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -550.749973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.764883 (E_RNA) where: Base-Base interactions energy: -405.597 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.001 local terms energy: -146.166844 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -552.827817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.679284 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -156.817 Base-Backbone interact. energy: 1.658 local terms energy: -156.971291 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -537.103799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.103799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.500410 (E_RNA) where: Base-Base interactions energy: -392.668 where: short stacking energy: -152.620 Base-Backbone interact. energy: 2.144 local terms energy: -146.975817 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -46.588 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: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -525.010328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.010328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.451379 (E_RNA) where: Base-Base interactions energy: -388.359 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.002 local terms energy: -137.090472 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -461.017880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.017880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.064772 (E_RNA) where: Base-Base interactions energy: -336.785 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.188 local terms energy: -129.091879 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -583.506418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.506418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.909335 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.001 local terms energy: -164.991030 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -578.449051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.449051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972435 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.012 local terms energy: -154.262558 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -52.114 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -567.107688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.107688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.425115 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.001 local terms energy: -159.468459 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -564.059774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.059774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101260 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -157.004 Base-Backbone interact. energy: 0.245 local terms energy: -156.534276 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -561.341227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.341227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567576 (E_RNA) where: Base-Base interactions energy: -409.252 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.008 local terms energy: -152.307358 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.982 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -553.762009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.013166 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.212 local terms energy: -143.875037 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.597 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -528.871654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.871654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.859960 (E_RNA) where: Base-Base interactions energy: -384.901 where: short stacking energy: -152.453 Base-Backbone interact. energy: 1.001 local terms energy: -145.960420 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -509.805491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.805491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.742118 (E_RNA) where: Base-Base interactions energy: -378.618 where: short stacking energy: -137.209 Base-Backbone interact. energy: -0.341 local terms energy: -131.782189 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -505.145102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.145102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.843450 (E_RNA) where: Base-Base interactions energy: -374.524 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.003 local terms energy: -131.316672 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -45.218 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -464.059268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.059268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.205558 (E_RNA) where: Base-Base interactions energy: -342.489 where: short stacking energy: -139.561 Base-Backbone interact. energy: 3.099 local terms energy: -126.815808 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 2.146 (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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -583.997204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.429420 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.122 local terms energy: -161.202377 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -578.565176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.565176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875187 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.003 local terms energy: -162.247240 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -570.495009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653064 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.008 local terms energy: -149.661904 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -567.343277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.829248 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.002 local terms energy: -161.044908 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -559.843214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.620805 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.001 local terms energy: -152.571586 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -561.922777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.922777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.203438 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.001 local terms energy: -152.674165 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.855 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -542.597775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.597775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.384458 (E_RNA) where: Base-Base interactions energy: -391.014 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.003 local terms energy: -152.366870 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -523.567474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.567474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.727430 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.047 local terms energy: -141.571590 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -46.293 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: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -536.858590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.858590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.488216 (E_RNA) where: Base-Base interactions energy: -400.321 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.108 local terms energy: -137.194418 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -476.505939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.505939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.929978 (E_RNA) where: Base-Base interactions energy: -364.028 where: short stacking energy: -131.843 Base-Backbone interact. energy: 0.078 local terms energy: -112.979861 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -581.991642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.335419 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.576 local terms energy: -168.558352 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -579.144819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.144819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793335 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.005 local terms energy: -156.432172 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -576.278767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.278767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578665 (E_RNA) where: Base-Base interactions energy: -415.854 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.001 local terms energy: -160.723943 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -571.520118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.520118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.851439 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.006 local terms energy: -163.920587 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -560.067223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.479560 (E_RNA) where: Base-Base interactions energy: -405.630 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.001 local terms energy: -154.848547 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -551.787594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.787594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.211936 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.001 local terms energy: -155.416193 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -542.875116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.875116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.218466 (E_RNA) where: Base-Base interactions energy: -403.350 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.002 local terms energy: -139.865936 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -535.196864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.196864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829473 (E_RNA) where: Base-Base interactions energy: -401.771 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.002 local terms energy: -134.056052 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -529.661745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.661745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552013 (E_RNA) where: Base-Base interactions energy: -397.464 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.002 local terms energy: -134.126501 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 1.890 (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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -446.392716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.392716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.700562 (E_RNA) where: Base-Base interactions energy: -316.281 where: short stacking energy: -110.775 Base-Backbone interact. energy: -1.930 local terms energy: -131.490130 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -585.665854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.735454 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.576 local terms energy: -164.165909 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -579.216331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.216331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432011 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.041 local terms energy: -162.808800 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -573.590165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986066 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.009 local terms energy: -159.499625 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.967 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -572.112317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.112317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.302362 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.001 local terms energy: -157.326791 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -564.895381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.379912 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.000 local terms energy: -156.624371 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -49.206 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -546.636801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.636801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.127302 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -152.839 Base-Backbone interact. energy: 2.417 local terms energy: -148.574376 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -539.428058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.428058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.630632 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.001 local terms energy: -149.200823 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -50.056 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: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -539.720014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.720014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.351695 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.002 local terms energy: -141.240153 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -535.955277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.955277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.390521 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.004 local terms energy: -148.488984 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -463.373523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.373523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.863735 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -127.676 Base-Backbone interact. energy: 4.184 local terms energy: -105.521600 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -39.710 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -586.655390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201152 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.001 local terms energy: -166.845364 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -589.715959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.163916 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.000 local terms energy: -162.293564 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -574.198764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.198764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571453 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.042 local terms energy: -160.352454 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -560.063646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.063646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298930 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.012 local terms energy: -149.609544 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -566.115902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.115902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.293954 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.581 local terms energy: -154.332212 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.155 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -552.890295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.890295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.324727 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.577 local terms energy: -153.475620 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -548.895278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.498399 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.003 local terms energy: -146.742561 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -550.669129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.669129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385972 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.401 local terms energy: -144.868751 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -540.682215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.682215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.433468 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.003 local terms energy: -155.083265 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -485.589500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.589500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.363292 (E_RNA) where: Base-Base interactions energy: -371.836 where: short stacking energy: -135.070 Base-Backbone interact. energy: 5.727 local terms energy: -120.255169 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -582.877542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.877542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116311 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.041 local terms energy: -165.710421 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -584.617502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.617502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395735 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.001 local terms energy: -164.080884 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -570.656614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.656614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.982537 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.002 local terms energy: -153.464887 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -560.776871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.199493 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.002 local terms energy: -145.881779 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -558.446754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.409430 (E_RNA) where: Base-Base interactions energy: -403.627 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.032 local terms energy: -155.750239 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -560.818053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.818053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.219722 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.590 local terms energy: -158.360518 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.042 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -542.299958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.299958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.920596 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.178 local terms energy: -151.502113 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.621 (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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -533.654394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.654394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896386 (E_RNA) where: Base-Base interactions energy: -395.852 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.006 local terms energy: -138.039001 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -50.202 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -525.840342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.840342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.019879 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.241 local terms energy: -148.870185 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -51.172 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -481.006828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.006828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.073445 (E_RNA) where: Base-Base interactions energy: -359.025 where: short stacking energy: -137.938 Base-Backbone interact. energy: 2.981 local terms energy: -127.029163 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -579.840876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.840876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279760 (E_RNA) where: Base-Base interactions energy: -426.277 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.002 local terms energy: -154.000534 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -579.149583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.149583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634534 (E_RNA) where: Base-Base interactions energy: -419.132 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.291 local terms energy: -160.212057 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -51.629 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -567.034920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.034920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712446 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.002 local terms energy: -150.855483 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -563.449079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.716089 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.005 local terms energy: -152.512503 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -566.912162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.912162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.074848 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.004 local terms energy: -157.941340 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -50.401 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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -551.636423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.636423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.176901 (E_RNA) where: Base-Base interactions energy: -400.540 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.005 local terms energy: -152.517600 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -544.208137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.208137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.553447 (E_RNA) where: Base-Base interactions energy: -392.387 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.123 local terms energy: -152.044022 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -544.375181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.375181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.809503 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.042 local terms energy: -137.224756 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -508.486989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.486989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.287984 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.792 local terms energy: -131.149390 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -45.346 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -476.259314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.259314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.428841 (E_RNA) where: Base-Base interactions energy: -356.958 where: short stacking energy: -127.766 Base-Backbone interact. energy: 5.068 local terms energy: -125.539295 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -580.416328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.416328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.877142 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.041 local terms energy: -154.055517 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -577.719355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.215503 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.003 local terms energy: -153.639412 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -575.886150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280057 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.001 local terms energy: -159.939370 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -557.763229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.763229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.185982 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.044 local terms energy: -147.833801 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -556.528170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142161 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.001 local terms energy: -146.687065 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -544.895757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.232222 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.280 local terms energy: -149.678775 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -548.375649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.375649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.847186 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.011 local terms energy: -155.652227 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -51.572 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -539.763438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.763438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.282232 (E_RNA) where: Base-Base interactions energy: -393.465 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.300 local terms energy: -146.516851 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -534.467181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.467181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.878017 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -148.797 Base-Backbone interact. energy: -0.041 local terms energy: -150.801356 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -473.573856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.573856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.686489 (E_RNA) where: Base-Base interactions energy: -350.743 where: short stacking energy: -128.782 Base-Backbone interact. energy: 0.803 local terms energy: -124.745940 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -588.797443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.797443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100154 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.001 local terms energy: -166.643726 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -582.552265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.623187 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.001 local terms energy: -168.368030 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -570.161314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.316587 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.009 local terms energy: -163.652872 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -560.580270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.580270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.749394 (E_RNA) where: Base-Base interactions energy: -396.172 where: short stacking energy: -147.451 Base-Backbone interact. energy: 0.949 local terms energy: -165.526690 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -557.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213235 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.001 local terms energy: -147.808085 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.325 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: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -546.881825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.474695 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -149.550 Base-Backbone interact. energy: 0.234 local terms energy: -147.026489 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -539.735538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.735538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.116846 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.005 local terms energy: -138.686143 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -530.192762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.192762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.759883 (E_RNA) where: Base-Base interactions energy: -382.777 where: short stacking energy: -145.703 Base-Backbone interact. energy: -0.012 local terms energy: -147.970543 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -44.981 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -532.753693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.753693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.775383 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.003 local terms energy: -144.748724 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -457.124455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.124455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.826539 (E_RNA) where: Base-Base interactions energy: -330.900 where: short stacking energy: -113.062 Base-Backbone interact. energy: -0.279 local terms energy: -129.647409 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -583.829407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.829407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227041 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.001 local terms energy: -157.758052 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -50.901 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -579.964609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.964609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.540229 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.001 local terms energy: -161.725034 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.322 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: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -571.562761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.816000 (E_RNA) where: Base-Base interactions energy: -407.468 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.041 local terms energy: -164.307233 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.333 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: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -559.027052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.027052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.400570 (E_RNA) where: Base-Base interactions energy: -404.812 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.001 local terms energy: -154.588199 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -49.133 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -558.363281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.363281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.519414 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.010 local terms energy: -152.395721 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -556.173433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626953 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.016 local terms energy: -142.742306 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -46.606 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: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -540.764519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.764519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.083414 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.024 local terms energy: -144.976144 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -532.815213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.815213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.635886 (E_RNA) where: Base-Base interactions energy: -390.458 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.009 local terms energy: -143.466368 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -522.749833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.749833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.272703 (E_RNA) where: Base-Base interactions energy: -392.820 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.065 local terms energy: -130.459398 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -453.224431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.224431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.929980 (E_RNA) where: Base-Base interactions energy: -319.708 where: short stacking energy: -114.923 Base-Backbone interact. energy: 0.942 local terms energy: -136.164125 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -582.444401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.063512 (E_RNA) where: Base-Base interactions energy: -416.259 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.000 local terms energy: -166.803633 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -50.959 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -582.906843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.120573 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.001 local terms energy: -161.062685 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -566.615850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.817653 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.001 local terms energy: -160.547232 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.145 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -563.879997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.879997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.955043 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.002 local terms energy: -156.123997 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -556.576532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.576532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.436459 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.216 local terms energy: -159.002281 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -50.381 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -546.097655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.097655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691908 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.415 local terms energy: -142.256528 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -542.267592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.269298 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -145.910 Base-Backbone interact. energy: -0.002 local terms energy: -157.347784 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -539.687041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.687041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.128133 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.240 local terms energy: -134.957524 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -525.364840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.364840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626777 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.060 local terms energy: -141.260430 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -50.159 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -466.660832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.660832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.968846 (E_RNA) where: Base-Base interactions energy: -341.097 where: short stacking energy: -114.581 Base-Backbone interact. energy: -0.345 local terms energy: -127.575512 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -585.745335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770352 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.000 local terms energy: -166.623227 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -580.824965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483304 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.005 local terms energy: -164.635102 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.267 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: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -566.657445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.657445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.201969 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.001 local terms energy: -157.137858 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -47.395 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: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -557.490446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.490446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.151516 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.000 local terms energy: -156.978008 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -48.183 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: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -558.042034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.042034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.642204 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.011 local terms energy: -152.720491 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -541.197646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.197646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.780300 (E_RNA) where: Base-Base interactions energy: -392.621 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.396 local terms energy: -149.589482 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -539.641959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.641959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.573200 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.002 local terms energy: -153.260986 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -531.582489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.582489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.236550 (E_RNA) where: Base-Base interactions energy: -378.819 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.051 local terms energy: -154.770076 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -529.326514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.326514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.849404 (E_RNA) where: Base-Base interactions energy: -379.286 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.160 local terms energy: -151.403313 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -483.094494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.094494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.351803 (E_RNA) where: Base-Base interactions energy: -361.741 where: short stacking energy: -129.647 Base-Backbone interact. energy: -0.180 local terms energy: -125.447350 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -579.123767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.123767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714831 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.001 local terms energy: -167.778131 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -49.728 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -575.557141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.557141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706578 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.042 local terms energy: -165.609416 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -573.746672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.746672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.048460 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.002 local terms energy: -153.744762 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.144 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -567.923739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344529 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.002 local terms energy: -148.731215 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -550.312814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.312814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.562058 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.012 local terms energy: -143.306582 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -558.575563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.575563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.181792 (E_RNA) where: Base-Base interactions energy: -398.735 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.011 local terms energy: -161.023109 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -535.595835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.595835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.041746 (E_RNA) where: Base-Base interactions energy: -387.889 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.150 local terms energy: -148.002998 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -538.458917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.458917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.775538 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.241 local terms energy: -156.066352 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -507.647634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.647634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.651182 (E_RNA) where: Base-Base interactions energy: -385.698 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.056 local terms energy: -122.896826 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -46.681 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: 368 Temperature: 1.350000 Total energy: -475.337718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.337718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.632000 (E_RNA) where: Base-Base interactions energy: -348.402 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.102 local terms energy: -128.127417 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -577.733771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.852801 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.042 local terms energy: -151.413871 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -578.832774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.832774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026726 (E_RNA) where: Base-Base interactions energy: -411.290 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.003 local terms energy: -167.734533 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -51.916 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: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -580.905988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.905988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955596 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.002 local terms energy: -160.129615 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -547.255850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.255850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631189 (E_RNA) where: Base-Base interactions energy: -396.917 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.035 local terms energy: -151.624610 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -558.697917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.697917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425062 (E_RNA) where: Base-Base interactions energy: -402.090 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.006 local terms energy: -157.329573 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.739 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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -557.231741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.770250 (E_RNA) where: Base-Base interactions energy: -410.616 where: short stacking energy: -158.665 Base-Backbone interact. energy: 1.053 local terms energy: -148.207440 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.211 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -537.090794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.090794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.656883 (E_RNA) where: Base-Base interactions energy: -403.177 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.016 local terms energy: -134.463958 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -537.839078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.839078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.029274 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -152.105 Base-Backbone interact. energy: -0.001 local terms energy: -145.809928 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -520.345596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.345596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.979531 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -154.870 Base-Backbone interact. energy: 2.910 local terms energy: -120.823328 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -457.363931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.363931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.125099 (E_RNA) where: Base-Base interactions energy: -349.857 where: short stacking energy: -131.295 Base-Backbone interact. energy: 3.180 local terms energy: -114.447675 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -34.174 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: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -583.260750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.260750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.692052 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.216 local terms energy: -164.280192 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -52.498 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -578.968181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.301945 (E_RNA) where: Base-Base interactions energy: -422.303 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.160 local terms energy: -156.838921 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -564.920983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280586 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.015 local terms energy: -157.647469 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -559.042207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.042207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382884 (E_RNA) where: Base-Base interactions energy: -405.363 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.609 local terms energy: -153.410559 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -562.302140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.302140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.573328 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.128 local terms energy: -152.773724 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -544.994441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.705981 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.001 local terms energy: -140.731477 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.488 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: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -528.459447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.459447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.720750 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -143.931 Base-Backbone interact. energy: -0.040 local terms energy: -139.603963 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -47.993 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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -544.004999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.004999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.545276 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -154.636 Base-Backbone interact. energy: 5.196 local terms energy: -147.471085 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -48.445 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: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -467.684776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.684776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.196639 (E_RNA) where: Base-Base interactions energy: -336.455 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.273 local terms energy: -135.468892 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -513.323867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.323867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.926999 (E_RNA) where: Base-Base interactions energy: -363.076 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.218 local terms energy: -150.633202 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -47.184 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: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -582.527526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830623 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.003 local terms energy: -158.638589 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -577.091165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.091165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361998 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.043 local terms energy: -163.156482 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.022 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -568.078330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.078330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720467 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -155.618 Base-Backbone interact. energy: 2.882 local terms energy: -161.847193 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -568.061947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.061947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392432 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.045 local terms energy: -158.965410 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -553.714693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.714693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.789601 (E_RNA) where: Base-Base interactions energy: -402.576 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.002 local terms energy: -151.211348 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -48.673 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -548.544270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.544270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.084638 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.012 local terms energy: -146.736944 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -542.084441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.084441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.088447 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.004 local terms energy: -149.192099 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.072 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -543.082652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.082652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796659 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.024 local terms energy: -144.387553 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -466.892600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.892600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.049775 (E_RNA) where: Base-Base interactions energy: -342.772 where: short stacking energy: -118.239 Base-Backbone interact. energy: 3.506 local terms energy: -132.274920 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -492.978334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.978334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.637790 (E_RNA) where: Base-Base interactions energy: -373.882 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.245 local terms energy: -120.308825 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -582.676016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.676016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136938 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.042 local terms energy: -162.557036 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -575.867214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.983243 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.001 local terms energy: -161.807520 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -565.917179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.917179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.144220 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -164.286 Base-Backbone interact. energy: 1.927 local terms energy: -151.832949 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -563.356359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.356359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603502 (E_RNA) where: Base-Base interactions energy: -402.691 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.870 local terms energy: -160.381104 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -550.797723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.797723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936548 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.001 local terms energy: -144.085778 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -552.125059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.125059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.616426 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.668 local terms energy: -149.933382 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -548.680255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.680255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.901580 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.003 local terms energy: -148.934835 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.579 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -529.372217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.372217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.517110 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.023 local terms energy: -141.434429 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -510.399908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.399908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.511128 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -141.763 Base-Backbone interact. energy: -0.043 local terms energy: -130.824612 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -465.771051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.771051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.351331 (E_RNA) where: Base-Base interactions energy: -341.972 where: short stacking energy: -124.941 Base-Backbone interact. energy: -0.183 local terms energy: -125.196521 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -597.740232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.740232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.970416 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.002 local terms energy: -170.168513 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -51.496 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: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -572.514460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.514460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.000755 (E_RNA) where: Base-Base interactions energy: -417.495 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.019 local terms energy: -155.486715 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -566.040808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.040808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.201397 (E_RNA) where: Base-Base interactions energy: -419.435 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.016 local terms energy: -147.504585 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -557.393302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.393302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.941983 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.293 local terms energy: -142.850851 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -51.042 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: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -539.400211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.400211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974672 (E_RNA) where: Base-Base interactions energy: -394.746 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.001 local terms energy: -145.227338 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -48.571 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -551.575719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.575719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956910 (E_RNA) where: Base-Base interactions energy: -397.363 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.002 local terms energy: -154.591180 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -546.325939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.325939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792321 (E_RNA) where: Base-Base interactions energy: -389.840 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.023 local terms energy: -156.929372 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -546.142802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.142802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.540858 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.042 local terms energy: -153.889111 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -524.194908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.194908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.716857 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.001 local terms energy: -136.400551 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -446.760665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.760665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.511077 (E_RNA) where: Base-Base interactions energy: -336.172 where: short stacking energy: -116.118 Base-Backbone interact. energy: -0.034 local terms energy: -113.305093 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 2.750 (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: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -582.467289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.467289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.618556 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.001 local terms energy: -161.473400 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -576.701256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927746 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.015 local terms energy: -154.330857 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -567.167156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.167156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.500052 (E_RNA) where: Base-Base interactions energy: -415.257 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.172 local terms energy: -152.522787 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -564.039346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.918040 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.290 local terms energy: -157.015655 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -551.966780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.966780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.279968 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.015 local terms energy: -154.573704 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -49.972 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -540.191308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.191308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.430219 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.008 local terms energy: -138.700626 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -542.179666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.179666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.458871 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.002 local terms energy: -143.794262 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -545.882271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.882271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.663747 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.003 local terms energy: -151.987880 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -530.965558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.965558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.752051 (E_RNA) where: Base-Base interactions energy: -387.202 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.004 local terms energy: -145.823482 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -432.627267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.627267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.700793 (E_RNA) where: Base-Base interactions energy: -323.966 where: short stacking energy: -115.895 Base-Backbone interact. energy: -1.442 local terms energy: -108.293119 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -31.432 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -578.228634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.468960 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.246 local terms energy: -162.205568 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -49.271 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -572.958834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081471 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.000 local terms energy: -157.158966 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.601 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -566.881287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136517 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.552 local terms energy: -151.421220 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -566.892249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.892249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.215931 (E_RNA) where: Base-Base interactions energy: -405.234 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.042 local terms energy: -161.940651 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.057 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -568.512636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.512636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740571 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.291 local terms energy: -165.279799 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -548.455718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.455718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873128 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.004 local terms energy: -143.191622 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -47.892 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: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -541.008026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.008026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.840669 (E_RNA) where: Base-Base interactions energy: -399.553 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.042 local terms energy: -142.245334 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.807 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -549.502436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.502436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.156656 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.122 local terms energy: -152.320267 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -535.647919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.647919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.739816 (E_RNA) where: Base-Base interactions energy: -385.861 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.021 local terms energy: -150.862875 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -453.151295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.151295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.487818 (E_RNA) where: Base-Base interactions energy: -332.226 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.411 local terms energy: -124.850498 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -581.378165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832178 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.001 local terms energy: -164.493017 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.541 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -573.109701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.109701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.332600 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.002 local terms energy: -154.092054 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -560.017470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.017470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.338384 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.006 local terms energy: -151.219500 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -568.866285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.866285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022339 (E_RNA) where: Base-Base interactions energy: -406.357 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.410 local terms energy: -162.255008 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -49.515 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -557.084761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.084761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.802462 (E_RNA) where: Base-Base interactions energy: -406.388 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.001 local terms energy: -151.655034 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -557.575840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.575840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.656145 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.001 local terms energy: -157.042913 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -541.244758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.244758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.831695 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.043 local terms energy: -137.504774 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -538.021208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.021208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.647817 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -153.187 Base-Backbone interact. energy: 0.390 local terms energy: -151.489666 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -517.436854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.436854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.931903 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.005 local terms energy: -135.650859 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -440.372272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.372272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.401132 (E_RNA) where: Base-Base interactions energy: -327.211 where: short stacking energy: -118.161 Base-Backbone interact. energy: -1.216 local terms energy: -114.974210 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -33.270 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: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -590.183450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379182 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.001 local terms energy: -162.063950 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -590.849482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.849482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945309 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.001 local terms energy: -166.954809 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -563.798294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.798294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.504517 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.002 local terms energy: -158.684197 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -48.932 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: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -558.320227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.320227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.490748 (E_RNA) where: Base-Base interactions energy: -407.535 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.000 local terms energy: -150.955390 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -50.085 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: 377 Temperature: 1.100000 Total energy: -563.845263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.845263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.414530 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.005 local terms energy: -149.920000 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -49.492 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: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -550.759877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.077740 (E_RNA) where: Base-Base interactions energy: -403.932 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.004 local terms energy: -147.141374 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -541.168029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.168029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500681 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.042 local terms energy: -139.038859 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -534.573749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.573749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.742103 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.004 local terms energy: -142.059266 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -528.561005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.982492 (E_RNA) where: Base-Base interactions energy: -382.360 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.397 local terms energy: -147.108402 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -456.335980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.335980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.211114 (E_RNA) where: Base-Base interactions energy: -330.824 where: short stacking energy: -122.959 Base-Backbone interact. energy: 2.568 local terms energy: -130.955029 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -576.585197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.646884 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.329 local terms energy: -166.187777 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -574.044236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.044236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205621 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.041 local terms energy: -160.793291 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -566.158276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.158276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769896 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.003 local terms energy: -151.100301 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -544.228630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.228630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.417343 (E_RNA) where: Base-Base interactions energy: -398.245 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.002 local terms energy: -146.170226 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -549.705675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.705675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343429 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.211 local terms energy: -139.054192 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -541.778155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.778155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.738398 (E_RNA) where: Base-Base interactions energy: -389.087 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.213 local terms energy: -153.438603 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -46.941 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -536.934705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.934705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576008 (E_RNA) where: Base-Base interactions energy: -399.125 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.002 local terms energy: -138.448872 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -527.645212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.645212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.261757 (E_RNA) where: Base-Base interactions energy: -388.180 where: short stacking energy: -142.505 Base-Backbone interact. energy: -0.002 local terms energy: -140.095812 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -525.973194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.973194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.351265 (E_RNA) where: Base-Base interactions energy: -389.511 where: short stacking energy: -138.932 Base-Backbone interact. energy: 0.879 local terms energy: -137.899578 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -441.044126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.044126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.330833 (E_RNA) where: Base-Base interactions energy: -329.859 where: short stacking energy: -127.001 Base-Backbone interact. energy: 3.524 local terms energy: -120.996294 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -585.568997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696348 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.001 local terms energy: -166.115320 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -573.041426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.041426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162447 (E_RNA) where: Base-Base interactions energy: -412.950 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.296 local terms energy: -160.536164 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -569.316466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.316466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.116813 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.002 local terms energy: -157.574827 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -50.794 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: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -563.226012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.226012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689640 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.003 local terms energy: -167.286592 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 1.464 (S_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: 379 Temperature: 1.100000 Total energy: -554.678377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.678377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.692782 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.001 local terms energy: -142.724373 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -552.857976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.857976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.044939 (E_RNA) where: Base-Base interactions energy: -392.602 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.001 local terms energy: -161.441863 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -533.870510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.870510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.211269 (E_RNA) where: Base-Base interactions energy: -391.841 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.159 local terms energy: -142.211503 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -538.856234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.856234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.597495 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.046 local terms energy: -142.069377 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -525.063115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.063115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267517 (E_RNA) where: Base-Base interactions energy: -383.375 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.017 local terms energy: -145.727189 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -445.161041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.161041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.637487 (E_RNA) where: Base-Base interactions energy: -333.989 where: short stacking energy: -127.954 Base-Backbone interact. energy: 0.166 local terms energy: -122.814809 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 11.476 (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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -577.389012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.898249 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.280 local terms energy: -164.088697 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -578.504937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.504937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.835985 (E_RNA) where: Base-Base interactions energy: -410.289 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.575 local terms energy: -167.971232 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -576.573594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.824778 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.001 local terms energy: -164.573714 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -50.647 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -552.609554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.609554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.443789 (E_RNA) where: Base-Base interactions energy: -399.825 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.025 local terms energy: -153.593481 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -45.488 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -560.296338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.296338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355862 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.284 local terms energy: -154.398152 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.069 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: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -540.885429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.885429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201029 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.003 local terms energy: -137.839595 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -554.029848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.029848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956828 (E_RNA) where: Base-Base interactions energy: -402.929 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.000 local terms energy: -152.357152 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -531.640190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.640190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.894415 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.024 local terms energy: -143.454919 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -518.504006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.504006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.637656 (E_RNA) where: Base-Base interactions energy: -382.386 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.005 local terms energy: -137.246597 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -442.906931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.906931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.897614 (E_RNA) where: Base-Base interactions energy: -322.603 where: short stacking energy: -117.505 Base-Backbone interact. energy: -2.297 local terms energy: -127.998508 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 9.991 (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: 381 Temperature: 0.900000 Total energy: -580.256607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.256607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688616 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.001 local terms energy: -164.756524 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -566.065106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.065106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.154474 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.173 local terms energy: -147.901547 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -567.408541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.891718 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.045 local terms energy: -151.316583 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -565.476825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.925170 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.001 local terms energy: -157.711364 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -566.276390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.276390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.583744 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.510 local terms energy: -155.592023 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -542.430424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.430424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.478446 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -147.382 Base-Backbone interact. energy: -0.001 local terms energy: -148.521295 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -48.075 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: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -550.104865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.104865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.218801 (E_RNA) where: Base-Base interactions energy: -405.959 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.003 local terms energy: -144.255995 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -540.100084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.100084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.804920 (E_RNA) where: Base-Base interactions energy: -390.601 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.156 local terms energy: -151.730540 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -527.346995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.346995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.535381 (E_RNA) where: Base-Base interactions energy: -373.821 where: short stacking energy: -142.518 Base-Backbone interact. energy: -0.001 local terms energy: -153.713350 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -477.422675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.422675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.214010 (E_RNA) where: Base-Base interactions energy: -348.542 where: short stacking energy: -126.868 Base-Backbone interact. energy: -0.511 local terms energy: -129.161146 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -34.548 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -580.190667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.499692 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.412 local terms energy: -157.975908 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -580.582219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.691186 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.001 local terms energy: -162.134379 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -583.693557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.693557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079002 (E_RNA) where: Base-Base interactions energy: -422.215 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.286 local terms energy: -161.578609 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -49.643 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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -562.000527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.000527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685846 (E_RNA) where: Base-Base interactions energy: -406.897 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.023 local terms energy: -155.766388 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.440 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: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -560.108624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.108624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314985 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.042 local terms energy: -150.017598 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -541.764348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.764348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575395 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.068 local terms energy: -145.283742 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -545.658188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.072418 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -152.416 Base-Backbone interact. energy: 0.651 local terms energy: -142.047328 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -546.536334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.536334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512724 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.016 local terms energy: -149.543750 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -526.113388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.113388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.421789 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.219 local terms energy: -142.950576 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.153 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: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -492.271190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.271190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.176913 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -133.497 Base-Backbone interact. energy: 2.080 local terms energy: -126.391038 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -584.213987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.213987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835217 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.575 local terms energy: -169.794191 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.483 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -579.300322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.300322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635268 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.290 local terms energy: -162.914528 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -575.197230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.806821 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.000 local terms energy: -156.247268 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -549.425347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.425347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.884356 (E_RNA) where: Base-Base interactions energy: -397.482 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.047 local terms energy: -152.355863 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -47.678 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -551.533012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943306 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.006 local terms energy: -159.648605 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -546.680491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.175519 (E_RNA) where: Base-Base interactions energy: -403.120 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.007 local terms energy: -144.048864 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -542.129412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.129412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.300641 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.002 local terms energy: -146.356776 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -536.647791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.647791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.737606 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.239 local terms energy: -146.743839 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -528.107805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.107805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.150182 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.214 local terms energy: -142.047418 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -48.663 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: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -452.922440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.922440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.377927 (E_RNA) where: Base-Base interactions energy: -335.230 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.532 local terms energy: -118.615554 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -34.168 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -575.672368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.813167 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.002 local terms energy: -153.474361 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -585.854177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.854177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977851 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.000 local terms energy: -163.487503 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.969 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -571.730054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.176669 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.213 local terms energy: -164.305851 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -552.899308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.899308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.421344 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.240 local terms energy: -153.888453 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -46.676 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -542.882339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.882339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.660122 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.002 local terms energy: -158.413976 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -541.096736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.096736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.282985 (E_RNA) where: Base-Base interactions energy: -396.497 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.001 local terms energy: -144.784949 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.258 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -540.932619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.932619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.830105 (E_RNA) where: Base-Base interactions energy: -391.604 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.592 local terms energy: -149.633687 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -46.777 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -554.066777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.066777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.226809 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.632 local terms energy: -141.209896 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -46.281 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -524.266563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.266563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.872637 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.021 local terms energy: -129.918958 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -463.357578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.357578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.497120 (E_RNA) where: Base-Base interactions energy: -333.379 where: short stacking energy: -124.314 Base-Backbone interact. energy: -0.454 local terms energy: -131.664983 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -36.394 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -588.922621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.922621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044815 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.001 local terms energy: -172.657960 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -578.153270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583738 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.001 local terms energy: -164.506307 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -569.666683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830800 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.002 local terms energy: -161.452588 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -556.615172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.615172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.737916 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.156 local terms energy: -153.045090 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -550.153165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.153165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.542058 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.283 local terms energy: -150.678852 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -550.727316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.727316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.941671 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.007 local terms energy: -143.367296 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -534.173116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.173116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.494249 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.001 local terms energy: -148.740815 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -540.115933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.115933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.313002 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.001 local terms energy: -147.351520 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.464 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: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -529.864565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.864565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.153329 (E_RNA) where: Base-Base interactions energy: -388.493 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.003 local terms energy: -141.656563 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -455.858215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.858215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.073698 (E_RNA) where: Base-Base interactions energy: -345.235 where: short stacking energy: -123.822 Base-Backbone interact. energy: -0.379 local terms energy: -111.459818 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -588.672957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.672957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.310640 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.010 local terms energy: -167.261466 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.789 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -578.217491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.217491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.744120 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.213 local terms energy: -159.992237 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -574.402677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.661951 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.003 local terms energy: -156.638842 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -566.429125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.429125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.936323 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.157 local terms energy: -159.866565 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -554.042408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518395 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.003 local terms energy: -151.430018 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -552.701913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.701913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.899873 (E_RNA) where: Base-Base interactions energy: -398.145 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.126 local terms energy: -154.629055 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -549.437176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.784651 (E_RNA) where: Base-Base interactions energy: -396.206 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.002 local terms energy: -154.374719 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -535.507722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.617532 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.001 local terms energy: -141.677075 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -527.802906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.802906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.680132 (E_RNA) where: Base-Base interactions energy: -389.312 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.302 local terms energy: -140.460166 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -455.424341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.424341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.399731 (E_RNA) where: Base-Base interactions energy: -318.290 where: short stacking energy: -121.639 Base-Backbone interact. energy: -0.731 local terms energy: -139.378630 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -40.420 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -587.023564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.242649 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.002 local terms energy: -169.216088 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -574.768269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.768269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.891889 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.001 local terms energy: -156.966598 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -46.792 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: 387 Temperature: 1.000000 Total energy: -570.604386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.604386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.869722 (E_RNA) where: Base-Base interactions energy: -413.417 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.019 local terms energy: -157.433647 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -50.767 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: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -561.346340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.346340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.785016 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.005 local terms energy: -160.205649 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -562.051957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.341218 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -161.037 Base-Backbone interact. energy: 0.306 local terms energy: -153.142337 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -51.294 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: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -554.385905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.385905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165215 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.240 local terms energy: -153.521443 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -531.890688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.890688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.607413 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.001 local terms energy: -134.487121 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -6.873 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -540.593725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.593725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056358 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.002 local terms energy: -148.615581 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -529.403415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.403415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.360187 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.043 local terms energy: -149.110681 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -475.395153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.395153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.425071 (E_RNA) where: Base-Base interactions energy: -353.583 where: short stacking energy: -133.858 Base-Backbone interact. energy: 2.949 local terms energy: -127.790773 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -586.600688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048949 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.238 local terms energy: -170.463611 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.512 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -576.225692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778207 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.013 local terms energy: -158.813532 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -574.806688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.806688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065359 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.575 local terms energy: -159.771333 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -561.729684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.125648 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.010 local terms energy: -154.854755 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -562.380934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.380934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.743831 (E_RNA) where: Base-Base interactions energy: -400.848 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.002 local terms energy: -161.894743 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -554.912168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.912168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422049 (E_RNA) where: Base-Base interactions energy: -399.177 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.290 local terms energy: -155.955045 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -537.759394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.759394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.104958 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.003 local terms energy: -136.621166 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -529.346208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.346208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.592136 (E_RNA) where: Base-Base interactions energy: -393.904 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.007 local terms energy: -135.680877 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -528.021351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.021351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.117808 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.045 local terms energy: -138.072522 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -466.032973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.032973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.603608 (E_RNA) where: Base-Base interactions energy: -349.569 where: short stacking energy: -128.623 Base-Backbone interact. energy: -0.594 local terms energy: -120.440825 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -579.623685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.623685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736961 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.004 local terms energy: -162.358518 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -582.118060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.118060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.288978 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.000 local terms energy: -170.438934 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -576.222337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.498607 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.001 local terms energy: -165.740086 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -568.210739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.210739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394048 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.662 local terms energy: -148.279415 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -50.016 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: 389 Temperature: 1.100000 Total energy: -556.504930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.151447 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.056 local terms energy: -156.567003 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.058 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -544.530634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.530634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.869803 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.000 local terms energy: -150.947596 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -553.466939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.466939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821194 (E_RNA) where: Base-Base interactions energy: -405.740 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.002 local terms energy: -148.079427 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -525.017006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.017006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.829356 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -144.161 Base-Backbone interact. energy: 2.681 local terms energy: -143.610331 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -515.695733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.695733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.273605 (E_RNA) where: Base-Base interactions energy: -383.544 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.046 local terms energy: -132.683453 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -46.419 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -448.704109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.704109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.977192 (E_RNA) where: Base-Base interactions energy: -336.572 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.556 local terms energy: -112.849241 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -586.030162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418007 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.000 local terms energy: -168.608397 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -578.454813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.454813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.620254 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.035 local terms energy: -162.619560 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -51.986 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -579.863930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.863930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677972 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.001 local terms energy: -166.702168 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.718 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: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -564.265637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.265637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.752698 (E_RNA) where: Base-Base interactions energy: -411.314 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.002 local terms energy: -153.436558 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -558.255922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.905449 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.001 local terms energy: -146.960249 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -547.719340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.719340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455127 (E_RNA) where: Base-Base interactions energy: -388.441 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.013 local terms energy: -160.000255 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -544.095963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.095963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.568659 (E_RNA) where: Base-Base interactions energy: -387.706 where: short stacking energy: -145.019 Base-Backbone interact. energy: -0.000 local terms energy: -156.862109 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -528.518110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.518110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.922268 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.226 local terms energy: -136.404700 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -519.967010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.967010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.768868 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.079 local terms energy: -124.047339 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -5.674 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -440.043479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.043479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.064336 (E_RNA) where: Base-Base interactions energy: -338.731 where: short stacking energy: -119.696 Base-Backbone interact. energy: -1.174 local terms energy: -106.159670 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -587.592827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.592827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.660246 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.001 local terms energy: -161.850611 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -584.315388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755409 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.002 local terms energy: -167.870618 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -564.743120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.011535 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.245 local terms energy: -165.393710 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -563.804947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.804947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.221199 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.709 local terms energy: -157.811516 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.362 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: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -566.249376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576653 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.041 local terms energy: -157.326173 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -560.571620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849574 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.010 local terms energy: -149.012406 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -545.321099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.321099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.746232 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.033 local terms energy: -145.587220 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -541.180166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.180166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.768901 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.000 local terms energy: -143.668507 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -498.507571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.507571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.932905 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.285 local terms energy: -126.297891 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -470.191206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.191206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.609824 (E_RNA) where: Base-Base interactions energy: -346.503 where: short stacking energy: -134.434 Base-Backbone interact. energy: 0.767 local terms energy: -126.873918 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 2.419 (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: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -591.226879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.226879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661309 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.000 local terms energy: -171.381522 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.773 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: 392 Temperature: 0.950000 Total energy: -587.830746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.830746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.219793 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.004 local terms energy: -163.912448 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -51.366 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -569.242158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.457789 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.003 local terms energy: -154.826162 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -565.892602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.892602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.667342 (E_RNA) where: Base-Base interactions energy: -409.999 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.002 local terms energy: -156.666839 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.230 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -559.393802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.739817 (E_RNA) where: Base-Base interactions energy: -403.054 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.002 local terms energy: -156.684732 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -548.343990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.343990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.655000 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.188 local terms energy: -147.790861 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -553.627952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.627952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454871 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.003 local terms energy: -147.815195 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -532.848154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.534690 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.002 local terms energy: -140.954700 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -46.801 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -528.351499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.351499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.881034 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.010 local terms energy: -128.738928 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -44.428 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -458.345077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.345077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.424338 (E_RNA) where: Base-Base interactions energy: -337.104 where: short stacking energy: -121.087 Base-Backbone interact. energy: -0.046 local terms energy: -124.274020 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -588.111520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.111520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.222694 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.002 local terms energy: -156.768053 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -580.415586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.856691 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.005 local terms energy: -165.391607 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -574.165818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.165818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318253 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.122 local terms energy: -154.376890 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -565.084823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.084823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218716 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.001 local terms energy: -155.594369 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -47.483 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -571.354967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459670 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.001 local terms energy: -160.228145 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -552.010641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.010641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.614214 (E_RNA) where: Base-Base interactions energy: -395.216 where: short stacking energy: -151.532 Base-Backbone interact. energy: -1.129 local terms energy: -156.269206 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -539.176423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.176423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.445381 (E_RNA) where: Base-Base interactions energy: -399.159 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.023 local terms energy: -140.263809 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -548.224824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.224824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.435023 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.002 local terms energy: -154.507684 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -544.484579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.083065 (E_RNA) where: Base-Base interactions energy: -407.011 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.001 local terms energy: -138.070607 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -48.452 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: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -471.983469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.983469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.556956 (E_RNA) where: Base-Base interactions energy: -351.628 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.917 local terms energy: -121.011918 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -37.728 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: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -585.425559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.425559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.685800 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.000 local terms energy: -169.671283 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -575.211509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.396083 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.004 local terms energy: -168.766619 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -564.771492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076460 (E_RNA) where: Base-Base interactions energy: -410.713 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.006 local terms energy: -154.357703 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -49.164 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: 394 Temperature: 1.050000 Total energy: -566.039659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.039659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.276016 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.575 local terms energy: -148.815314 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -547.178629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.178629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.759951 (E_RNA) where: Base-Base interactions energy: -398.645 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.001 local terms energy: -150.181639 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -559.703588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.703588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.046086 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.327 local terms energy: -157.628740 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -547.935391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.935391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096446 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.046 local terms energy: -155.916686 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -531.299231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.299231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.965231 (E_RNA) where: Base-Base interactions energy: -391.166 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.006 local terms energy: -142.021605 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -532.162515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.162515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.800314 (E_RNA) where: Base-Base interactions energy: -388.254 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.010 local terms energy: -144.536746 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -46.969 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -442.935350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.935350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.113514 (E_RNA) where: Base-Base interactions energy: -320.769 where: short stacking energy: -117.590 Base-Backbone interact. energy: 0.091 local terms energy: -128.435508 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -586.953380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160121 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.001 local terms energy: -169.205449 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -571.856683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229627 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.324 local terms energy: -156.333906 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -572.460007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.606796 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.005 local terms energy: -157.475916 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -566.154606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.154606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525754 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.010 local terms energy: -154.097273 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -564.240590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.874557 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.158 local terms energy: -150.249115 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -548.295211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.721575 (E_RNA) where: Base-Base interactions energy: -406.368 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.009 local terms energy: -142.943424 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -541.001751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.001751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.169749 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.001 local terms energy: -138.873247 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -537.685087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.685087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.318142 (E_RNA) where: Base-Base interactions energy: -392.986 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.634 local terms energy: -144.698424 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -525.716594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.716594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.381756 (E_RNA) where: Base-Base interactions energy: -399.823 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.126 local terms energy: -126.798812 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -427.690510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.690510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.101685 (E_RNA) where: Base-Base interactions energy: -316.506 where: short stacking energy: -113.655 Base-Backbone interact. energy: -0.133 local terms energy: -117.462881 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -25.437 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -600.912237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.912237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.078977 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.002 local terms energy: -175.512711 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -577.057635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.057635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239202 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.003 local terms energy: -145.938440 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -564.339329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.669933 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.043 local terms energy: -153.880688 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -556.956510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.956510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.329816 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.003 local terms energy: -151.070608 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -553.779163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.151774 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.055 local terms energy: -145.113957 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -550.413912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.413912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.762138 (E_RNA) where: Base-Base interactions energy: -401.544 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.002 local terms energy: -149.516964 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -540.515374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.515374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.535614 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.326 local terms energy: -148.872217 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.501 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: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -535.803959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.803959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269206 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -148.007 Base-Backbone interact. energy: -0.001 local terms energy: -145.765566 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -456.248813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.248813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.970080 (E_RNA) where: Base-Base interactions energy: -331.409 where: short stacking energy: -125.403 Base-Backbone interact. energy: 0.399 local terms energy: -126.960937 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -522.402592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.402592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.927115 (E_RNA) where: Base-Base interactions energy: -389.505 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.014 local terms energy: -133.408462 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -585.362411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.362411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496854 (E_RNA) where: Base-Base interactions energy: -422.289 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.041 local terms energy: -163.166688 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -48.554 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -581.602624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.602624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.724670 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.004 local terms energy: -162.616362 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -50.426 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -573.290584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.290584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.898970 (E_RNA) where: Base-Base interactions energy: -419.767 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.185 local terms energy: -153.947208 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -561.849086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.849086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.948177 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.001 local terms energy: -153.186936 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -549.903090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.903090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365256 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.026 local terms energy: -147.565320 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -542.485679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.485679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297783 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.001 local terms energy: -152.081025 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -538.264031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.264031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.935085 (E_RNA) where: Base-Base interactions energy: -388.554 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.001 local terms energy: -150.800123 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -527.377534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.377534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.314365 (E_RNA) where: Base-Base interactions energy: -394.139 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.112 local terms energy: -134.063525 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -465.985604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.985604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.146582 (E_RNA) where: Base-Base interactions energy: -348.550 where: short stacking energy: -124.550 Base-Backbone interact. energy: 0.439 local terms energy: -119.036411 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -35.382 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -525.626121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.626121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.332774 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.019 local terms energy: -133.678157 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -42.267 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: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -580.927302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.369396 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.166 local terms energy: -164.951699 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -51.529 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: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -571.794357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.794357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.178500 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.004 local terms energy: -159.383941 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -567.762469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.762469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997801 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.007 local terms energy: -157.785569 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -564.135857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.135857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524877 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.006 local terms energy: -149.271607 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -549.558336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.558336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.712592 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.003 local terms energy: -155.275066 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -544.421445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.421445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.594855 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.003 local terms energy: -147.868279 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -548.121591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.121591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.164817 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.124 local terms energy: -141.650178 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -523.960637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.960637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.561092 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.002 local terms energy: -132.774119 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -515.571396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.571396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.280309 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.155 local terms energy: -135.166207 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 1.709 (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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -453.619791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.619791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.726984 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -121.500 Base-Backbone interact. energy: -0.187 local terms energy: -120.892379 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 2.107 (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: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -577.915057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.095188 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.436 local terms energy: -154.808402 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -576.982258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901894 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.122 local terms energy: -163.325614 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -566.584232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.584232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.765785 (E_RNA) where: Base-Base interactions energy: -418.904 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.001 local terms energy: -148.008387 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -547.492453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.492453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.099728 (E_RNA) where: Base-Base interactions energy: -391.118 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.001 local terms energy: -158.165248 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -556.577408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.577408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.922006 (E_RNA) where: Base-Base interactions energy: -408.889 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.003 local terms energy: -148.029552 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -548.106995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.106995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.388851 (E_RNA) where: Base-Base interactions energy: -401.976 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.003 local terms energy: -146.409204 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -528.013257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.013257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.152829 (E_RNA) where: Base-Base interactions energy: -387.944 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.004 local terms energy: -140.241006 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -531.628993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.628993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432857 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -142.212 Base-Backbone interact. energy: -0.002 local terms energy: -150.253238 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -47.769 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: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -528.087127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.087127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.350283 (E_RNA) where: Base-Base interactions energy: -391.258 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.004 local terms energy: -137.087995 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -441.206749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.206749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.872032 (E_RNA) where: Base-Base interactions energy: -320.692 where: short stacking energy: -120.878 Base-Backbone interact. energy: 0.355 local terms energy: -125.534961 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -569.145605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.145605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591571 (E_RNA) where: Base-Base interactions energy: -407.715 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.016 local terms energy: -161.860703 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.838 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: 400 Temperature: 0.950000 Total energy: -579.849461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.849461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.992799 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.000 local terms energy: -163.297913 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -568.099366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550477 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.002 local terms energy: -152.664825 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -555.848043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.848043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.075487 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.004 local terms energy: -153.935517 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -565.099365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.099365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.934175 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.001 local terms energy: -163.010450 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -549.468839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.930800 (E_RNA) where: Base-Base interactions energy: -401.526 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.001 local terms energy: -148.404086 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -49.691 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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -540.126269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.604609 (E_RNA) where: Base-Base interactions energy: -396.765 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.021 local terms energy: -143.978128 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -518.544229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.544229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.610926 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -141.204 Base-Backbone interact. energy: 1.008 local terms energy: -146.140174 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -485.309747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.309747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.660261 (E_RNA) where: Base-Base interactions energy: -359.659 where: short stacking energy: -134.305 Base-Backbone interact. energy: 1.508 local terms energy: -129.509796 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -510.380552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.380552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.302922 (E_RNA) where: Base-Base interactions energy: -370.383 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.870 local terms energy: -140.050663 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -580.073552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.537075 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.001 local terms energy: -168.007056 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -569.385052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995967 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -154.264 Base-Backbone interact. energy: 0.042 local terms energy: -161.366987 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.185 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: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -573.683194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.683194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121318 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.041 local terms energy: -156.854354 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -567.912322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.912322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.228117 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.002 local terms energy: -164.925749 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -556.638044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.638044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784847 (E_RNA) where: Base-Base interactions energy: -399.859 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.004 local terms energy: -158.623234 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -547.537409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.769519 (E_RNA) where: Base-Base interactions energy: -395.744 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.124 local terms energy: -152.619169 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -541.433011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.433011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.517764 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.164 local terms energy: -148.816277 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -48.732 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -529.761646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.761646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.231813 (E_RNA) where: Base-Base interactions energy: -399.093 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.053 local terms energy: -132.331907 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -477.495674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.495674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.730551 (E_RNA) where: Base-Base interactions energy: -355.987 where: short stacking energy: -125.512 Base-Backbone interact. energy: -0.239 local terms energy: -122.503756 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -508.004366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.004366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.832035 (E_RNA) where: Base-Base interactions energy: -372.117 where: short stacking energy: -137.057 Base-Backbone interact. energy: -0.001 local terms energy: -137.070840 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -578.166530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.645746 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.003 local terms energy: -165.740663 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -47.911 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -574.346406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.699533 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.002 local terms energy: -155.672029 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.353 (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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -575.853026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.853026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.241160 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.041 local terms energy: -163.598126 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -570.159273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259757 (E_RNA) where: Base-Base interactions energy: -414.224 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.003 local terms energy: -156.032488 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -564.477256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.655991 (E_RNA) where: Base-Base interactions energy: -401.583 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.001 local terms energy: -163.806890 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -545.335196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.335196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.137240 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.024 local terms energy: -149.987646 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -542.412849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.412849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720039 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.003 local terms energy: -149.998428 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.825 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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -543.847730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.847730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.430549 (E_RNA) where: Base-Base interactions energy: -385.770 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.004 local terms energy: -158.656229 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -51.739 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: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -520.941814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.941814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.605394 (E_RNA) where: Base-Base interactions energy: -384.883 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.001 local terms energy: -137.359762 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -486.369664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.369664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.829817 (E_RNA) where: Base-Base interactions energy: -361.721 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.293 local terms energy: -127.816315 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -37.874 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: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -588.918483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.918483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266049 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.000 local terms energy: -170.483938 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -568.980081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.980081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341345 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.002 local terms energy: -158.480447 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -568.170145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.170145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.417329 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.002 local terms energy: -150.821096 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -569.797858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.797858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252741 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.001 local terms energy: -160.495126 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -560.204238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.204238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.514266 (E_RNA) where: Base-Base interactions energy: -399.948 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.001 local terms energy: -160.565350 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -549.352380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.352380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043883 (E_RNA) where: Base-Base interactions energy: -400.067 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.160 local terms energy: -149.816959 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.743 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -539.314015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.314015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.907088 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.018 local terms energy: -145.856533 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -527.405385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.405385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.269920 (E_RNA) where: Base-Base interactions energy: -381.078 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.279 local terms energy: -147.912188 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -525.811143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.811143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.156899 (E_RNA) where: Base-Base interactions energy: -391.841 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.001 local terms energy: -135.314762 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -440.916550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.916550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.453483 (E_RNA) where: Base-Base interactions energy: -333.026 where: short stacking energy: -128.012 Base-Backbone interact. energy: 1.052 local terms energy: -111.479847 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -579.714394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.931044 (E_RNA) where: Base-Base interactions energy: -419.395 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.000 local terms energy: -160.984294 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -577.483019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.878464 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.001 local terms energy: -162.602819 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.107 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: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -583.036600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430622 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.042 local terms energy: -164.312060 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -561.976743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.976743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.193649 (E_RNA) where: Base-Base interactions energy: -415.935 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.290 local terms energy: -145.969295 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -564.335032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148641 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.001 local terms energy: -147.554070 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -49.809 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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -546.618457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.618457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.301356 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.165 local terms energy: -145.767593 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -549.139878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.139878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.739083 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.003 local terms energy: -140.560174 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -531.109690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.109690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.512215 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -144.215 Base-Backbone interact. energy: -0.004 local terms energy: -146.436422 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -525.987627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.987627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.729013 (E_RNA) where: Base-Base interactions energy: -378.947 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.233 local terms energy: -147.549190 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -45.716 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: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -438.251506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.251506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.615734 (E_RNA) where: Base-Base interactions energy: -318.510 where: short stacking energy: -119.168 Base-Backbone interact. energy: -0.319 local terms energy: -121.786860 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -573.868739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.868739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.239091 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.004 local terms energy: -162.199851 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -580.369139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.757690 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.021 local terms energy: -165.109498 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -570.179989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.179989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547039 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.004 local terms energy: -163.480266 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -570.519757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.519757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338721 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.001 local terms energy: -156.929200 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.920 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: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -553.770175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.120746 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.001 local terms energy: -150.631172 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -556.116623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.437930 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.123 local terms energy: -152.821644 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -539.620875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.620875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.432284 (E_RNA) where: Base-Base interactions energy: -394.408 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.004 local terms energy: -148.689366 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -525.054059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.054059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.602343 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.007 local terms energy: -152.609075 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -508.027794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.027794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.911306 (E_RNA) where: Base-Base interactions energy: -374.523 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.168 local terms energy: -134.221070 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -42.970 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -458.510882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.510882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.857355 (E_RNA) where: Base-Base interactions energy: -335.579 where: short stacking energy: -120.041 Base-Backbone interact. energy: 0.483 local terms energy: -124.761261 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -586.939444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.939444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111101 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.001 local terms energy: -163.807709 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -571.622803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.622803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.141642 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.000 local terms energy: -160.902275 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -564.743847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069382 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.002 local terms energy: -149.361389 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -564.643934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.643934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.228142 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.001 local terms energy: -154.187565 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -555.111261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.111261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.676199 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.588 local terms energy: -145.951479 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -49.776 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: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -545.873709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.873709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.287408 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.004 local terms energy: -141.590697 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -47.981 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: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -541.216581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.365644 (E_RNA) where: Base-Base interactions energy: -391.980 where: short stacking energy: -148.923 Base-Backbone interact. energy: -0.002 local terms energy: -150.384094 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.289 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -534.379040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.379040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751504 (E_RNA) where: Base-Base interactions energy: -391.105 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.123 local terms energy: -144.431032 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -527.177447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.177447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.085995 (E_RNA) where: Base-Base interactions energy: -397.417 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.004 local terms energy: -130.664127 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -452.163789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.163789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.549622 (E_RNA) where: Base-Base interactions energy: -342.822 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.818 local terms energy: -110.909604 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -593.843660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308629 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.083 local terms energy: -171.933838 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -576.692749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.692749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.023996 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.122 local terms energy: -158.427157 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -565.602048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.602048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211904 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.001 local terms energy: -153.931535 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -570.733011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.733011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.995340 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.003 local terms energy: -156.264194 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.177 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: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -550.496661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.905910 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.000 local terms energy: -148.107594 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -544.612460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.612460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.983208 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.169 local terms energy: -143.707355 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -543.007145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.182587 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.088 local terms energy: -141.755699 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -47.226 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: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -542.384296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.384296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.996051 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.001 local terms energy: -135.269993 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -515.370550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.370550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.599631 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -137.235 Base-Backbone interact. energy: -0.001 local terms energy: -141.911474 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -462.400999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.400999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.793192 (E_RNA) where: Base-Base interactions energy: -341.286 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.034 local terms energy: -123.473417 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -586.443784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.443784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.563527 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.576 local terms energy: -167.475819 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -51.874 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: 408 Temperature: 0.950000 Total energy: -579.700430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.750172 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.003 local terms energy: -158.354318 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -571.331006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.331006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.651506 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.269 local terms energy: -163.357791 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -565.203738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.203738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.633282 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.002 local terms energy: -154.020321 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -554.328220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.328220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.589524 (E_RNA) where: Base-Base interactions energy: -403.373 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.003 local terms energy: -152.886277 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -549.865132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.477244 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.000 local terms energy: -152.125079 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -50.490 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -546.919908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.919908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.318302 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.001 local terms energy: -146.427825 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -46.493 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: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -529.960518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.960518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.074519 (E_RNA) where: Base-Base interactions energy: -384.383 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.489 local terms energy: -146.202194 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -489.650324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.650324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.024068 (E_RNA) where: Base-Base interactions energy: -373.214 where: short stacking energy: -132.731 Base-Backbone interact. energy: 0.774 local terms energy: -117.583209 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -523.629469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.629469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.650699 (E_RNA) where: Base-Base interactions energy: -381.452 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.227 local terms energy: -142.971631 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -581.697459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.697459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.017815 (E_RNA) where: Base-Base interactions energy: -422.266 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.001 local terms energy: -159.750839 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -573.334988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.334988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.678104 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.000 local terms energy: -150.618703 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -50.184 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -570.353431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.353431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.697786 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.451 local terms energy: -157.913297 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -569.071750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.071750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727504 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.043 local terms energy: -164.435687 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -551.641213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.641213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.406834 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.001 local terms energy: -151.922303 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -544.753678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.753678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.036458 (E_RNA) where: Base-Base interactions energy: -397.298 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.001 local terms energy: -148.370851 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -538.590282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.590282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.502065 (E_RNA) where: Base-Base interactions energy: -386.864 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.001 local terms energy: -152.636876 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -533.346832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.346832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.694159 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.175 local terms energy: -143.152100 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -42.865 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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -485.023993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.023993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.629620 (E_RNA) where: Base-Base interactions energy: -366.627 where: short stacking energy: -131.084 Base-Backbone interact. energy: 0.159 local terms energy: -119.161603 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -38.089 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -522.564228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.564228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.467264 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.029 local terms energy: -146.440585 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -590.563853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.563853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.643224 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.000 local terms energy: -164.387748 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -49.761 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -584.694271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.694271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252403 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.001 local terms energy: -165.090335 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.230 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: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -571.388994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.388994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.612562 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.002 local terms energy: -151.588398 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -562.757407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.757407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347387 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.009 local terms energy: -158.683685 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -565.167868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.167868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.184452 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.002 local terms energy: -158.906466 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -548.455557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.455557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.116088 (E_RNA) where: Base-Base interactions energy: -403.981 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.001 local terms energy: -145.134182 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -543.284354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.284354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.083796 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.001 local terms energy: -148.653572 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -48.378 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: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -531.982998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.982998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.180939 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.583 local terms energy: -138.361910 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -530.021334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.021334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.639074 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.009 local terms energy: -147.853991 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -49.450 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: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -470.569306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.569306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.441490 (E_RNA) where: Base-Base interactions energy: -339.788 where: short stacking energy: -129.054 Base-Backbone interact. energy: -1.326 local terms energy: -137.327163 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 7.872 (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: 411 Temperature: 0.900000 Total energy: -584.698346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.698346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.157977 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.002 local terms energy: -166.376857 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.612 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -592.800011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.273433 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.156 local terms energy: -162.270084 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -573.108661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.108661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438178 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.046 local terms energy: -161.193579 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -568.870509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.023057 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.000 local terms energy: -156.787123 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.707 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -558.792038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.792038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.181219 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.001 local terms energy: -149.674456 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -548.405448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.405448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.036638 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.003 local terms energy: -152.304940 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.526 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: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -536.126767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.126767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.623289 (E_RNA) where: Base-Base interactions energy: -388.208 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.042 local terms energy: -150.559663 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -543.180430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.180430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.610110 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.000 local terms energy: -152.939570 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -533.329609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.659687 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.067 local terms energy: -147.847143 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -444.157776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.157776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.224930 (E_RNA) where: Base-Base interactions energy: -344.031 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.826 local terms energy: -106.368061 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -590.547217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.547217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.903491 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.042 local terms energy: -171.749912 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -579.665267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948244 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.000 local terms energy: -163.466783 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -572.934007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299766 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.001 local terms energy: -150.778058 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -559.762685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.762685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184731 (E_RNA) where: Base-Base interactions energy: -408.856 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.001 local terms energy: -152.083252 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -570.221073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.221073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703807 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.000 local terms energy: -156.526944 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -548.538894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.918663 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.003 local terms energy: -147.513031 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -542.990356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.990356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.306015 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.002 local terms energy: -154.507929 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -536.387373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.387373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.968685 (E_RNA) where: Base-Base interactions energy: -389.706 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.010 local terms energy: -147.435240 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -522.638260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.638260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.834996 (E_RNA) where: Base-Base interactions energy: -391.566 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.006 local terms energy: -131.262035 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -436.414853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.414853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.984439 (E_RNA) where: Base-Base interactions energy: -324.868 where: short stacking energy: -117.572 Base-Backbone interact. energy: 0.586 local terms energy: -115.702508 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -588.224741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.224741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.386145 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.001 local terms energy: -169.270656 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -575.095216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.095216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327745 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.000 local terms energy: -160.683763 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -572.487967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.487967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.495986 (E_RNA) where: Base-Base interactions energy: -413.556 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.446 local terms energy: -159.494242 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -51.081 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: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -564.177161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.177161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.915689 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.005 local terms energy: -164.189883 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -549.814214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.447993 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.004 local terms energy: -148.253394 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -554.320992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.320992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340526 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.020 local terms energy: -164.281591 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -542.365692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.365692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.945131 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.042 local terms energy: -151.802063 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -532.659923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.659923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.703732 (E_RNA) where: Base-Base interactions energy: -392.668 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.009 local terms energy: -141.027301 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -543.935362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.935362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.218761 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.576 local terms energy: -148.485750 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -460.223486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.223486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.897763 (E_RNA) where: Base-Base interactions energy: -343.257 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.966 local terms energy: -120.674495 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -38.356 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: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -585.534373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.534373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965537 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.001 local terms energy: -163.864892 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.844 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -573.318449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.318449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.863254 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.002 local terms energy: -160.983895 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -47.752 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: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -573.865223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002682 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.001 local terms energy: -156.835627 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -562.258715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.258715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.607572 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.000 local terms energy: -157.131320 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -51.161 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -552.394933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993613 (E_RNA) where: Base-Base interactions energy: -393.795 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.003 local terms energy: -159.196229 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -557.851750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657915 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.001 local terms energy: -149.991567 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -537.351425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.351425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.012008 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.014 local terms energy: -138.326999 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -536.986017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.986017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.933844 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.004 local terms energy: -146.096716 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -527.743686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.743686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657261 (E_RNA) where: Base-Base interactions energy: -385.843 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.002 local terms energy: -142.811923 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -454.989185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.989185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.743043 (E_RNA) where: Base-Base interactions energy: -336.282 where: short stacking energy: -116.267 Base-Backbone interact. energy: 0.069 local terms energy: -119.529179 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -36.361 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: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -584.907909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.907909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.123013 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.000 local terms energy: -162.391404 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -567.115794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.115794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.530849 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.005 local terms energy: -147.849607 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -570.073859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.073859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.441324 (E_RNA) where: Base-Base interactions energy: -412.288 where: short stacking energy: -161.861 Base-Backbone interact. energy: 0.030 local terms energy: -158.182752 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.866 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -558.191043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486714 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.425 local terms energy: -160.056144 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -560.928018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.928018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.267115 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.002 local terms energy: -148.545511 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -50.054 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: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -532.899802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.899802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.929337 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -144.825 Base-Backbone interact. energy: -0.054 local terms energy: -152.206703 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -47.344 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: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -539.613832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.613832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.176533 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -148.865 Base-Backbone interact. energy: -0.000 local terms energy: -144.500945 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.376 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: 415 Temperature: 1.250000 Total energy: -543.570832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.570832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.040894 (E_RNA) where: Base-Base interactions energy: -404.732 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.001 local terms energy: -139.308105 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -536.700394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.700394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.990462 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.005 local terms energy: -136.986738 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -463.060126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.060126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.357829 (E_RNA) where: Base-Base interactions energy: -348.438 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.309 local terms energy: -116.610400 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -34.114 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -575.923839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.923839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326328 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.001 local terms energy: -159.779470 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -580.394372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568615 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.123 local terms energy: -152.598534 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -567.344212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.344212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970126 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.123 local terms energy: -155.966430 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -562.027145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.027145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.567887 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.001 local terms energy: -153.130027 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -536.128910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.128910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.372126 (E_RNA) where: Base-Base interactions energy: -405.847 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.089 local terms energy: -130.436201 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -46.035 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: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -558.089137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.197254 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.002 local terms energy: -151.200886 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.335 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: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -531.718148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.718148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.579430 (E_RNA) where: Base-Base interactions energy: -385.361 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.216 local terms energy: -147.002351 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -555.320615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.320615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080621 (E_RNA) where: Base-Base interactions energy: -404.784 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.012 local terms energy: -151.285037 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -534.059005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.063389 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -144.388 Base-Backbone interact. energy: 0.181 local terms energy: -148.018628 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -49.375 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: 416 Temperature: 1.350000 Total energy: -425.550688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.550688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.626651 (E_RNA) where: Base-Base interactions energy: -314.180 where: short stacking energy: -105.938 Base-Backbone interact. energy: -0.723 local terms energy: -113.723263 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -582.936283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075953 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.000 local terms energy: -165.044475 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -575.852817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.852817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237001 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.001 local terms energy: -156.861029 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -573.752879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.954300 (E_RNA) where: Base-Base interactions energy: -412.374 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.001 local terms energy: -161.579598 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.116 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -557.133337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.133337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551801 (E_RNA) where: Base-Base interactions energy: -407.950 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.213 local terms energy: -149.389138 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -554.254033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.254033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.991088 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -155.738 Base-Backbone interact. energy: 0.067 local terms energy: -146.486189 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -560.390041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.390041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.038732 (E_RNA) where: Base-Base interactions energy: -411.445 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.122 local terms energy: -149.471590 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.506 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: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -545.569847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.768961 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.421 local terms energy: -135.593778 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -529.914935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.914935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.147551 (E_RNA) where: Base-Base interactions energy: -392.789 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.004 local terms energy: -137.354487 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -535.550352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.550352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.068301 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.003 local terms energy: -137.798122 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -408.541618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.541618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.887809 (E_RNA) where: Base-Base interactions energy: -297.389 where: short stacking energy: -106.307 Base-Backbone interact. energy: 2.019 local terms energy: -118.518284 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -584.538658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.538658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981641 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.000 local terms energy: -166.896142 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -574.245851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707513 (E_RNA) where: Base-Base interactions energy: -411.608 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.001 local terms energy: -164.243564 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -573.601488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.601488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.196747 (E_RNA) where: Base-Base interactions energy: -411.158 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.045 local terms energy: -162.993711 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -562.345253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.345253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775568 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.310 local terms energy: -160.017913 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -558.288747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.477525 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.042 local terms energy: -152.009618 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.503 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -547.928692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.928692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.330956 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.161 local terms energy: -146.747826 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -526.496509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.496509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.704881 (E_RNA) where: Base-Base interactions energy: -400.146 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.002 local terms energy: -127.556794 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 1.208 (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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -543.733722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.456724 (E_RNA) where: Base-Base interactions energy: -395.173 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.004 local terms energy: -149.279346 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -49.042 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: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -536.883198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.883198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.898018 (E_RNA) where: Base-Base interactions energy: -397.819 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.000 local terms energy: -140.400758 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -415.608583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.608583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.635457 (E_RNA) where: Base-Base interactions energy: -313.619 where: short stacking energy: -108.106 Base-Backbone interact. energy: -0.273 local terms energy: -106.743603 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -590.638645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.638645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898476 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.004 local terms energy: -169.323821 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -580.646637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131314 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.025 local terms energy: -161.535347 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -51.626 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -568.160846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.160846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.312002 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.001 local terms energy: -154.599109 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -569.340508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.340508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582306 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.003 local terms energy: -155.864324 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.342 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -557.528358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.528358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.952743 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.247 local terms energy: -153.051797 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -543.281261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.281261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.449793 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.044 local terms energy: -147.803770 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -547.624708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.150656 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.003 local terms energy: -145.897445 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.526 (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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -543.705300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.705300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.475372 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.293 local terms energy: -148.213042 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -50.834 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: 419 Temperature: 1.300000 Total energy: -530.358475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.358475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.765657 (E_RNA) where: Base-Base interactions energy: -393.509 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.123 local terms energy: -137.133571 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -433.715141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.715141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.429201 (E_RNA) where: Base-Base interactions energy: -321.117 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.009 local terms energy: -116.303157 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -35.482 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -582.835700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.835700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049055 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.017 local terms energy: -163.038232 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -580.198736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333580 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.001 local terms energy: -170.682590 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -571.807133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.807133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.371185 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.239 local terms energy: -160.787023 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -569.877680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.877680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.247969 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.012 local terms energy: -155.911932 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -565.369400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.369400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.840289 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.001 local terms energy: -158.896742 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -559.834145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.834145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.022360 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.002 local terms energy: -147.996857 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -540.862007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.862007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.045481 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.010 local terms energy: -143.635633 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -48.517 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -524.001519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.001519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.400314 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.067 local terms energy: -136.045943 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -526.555642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.555642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.359670 (E_RNA) where: Base-Base interactions energy: -383.399 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.240 local terms energy: -143.720728 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -45.424 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -408.586043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.586043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.764626 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -115.554 Base-Backbone interact. energy: -0.802 local terms energy: -112.758886 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -583.948784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.948784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406105 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.000 local terms energy: -165.792785 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -577.808038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959141 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.023 local terms energy: -163.799936 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -576.557893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.557893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.801565 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.291 local terms energy: -163.017927 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -50.460 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -567.792146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.792146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.327645 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.238 local terms energy: -152.596123 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -551.444733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.612415 (E_RNA) where: Base-Base interactions energy: -403.410 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.292 local terms energy: -147.909504 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -544.894963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528813 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.001 local terms energy: -149.081488 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -48.359 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: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -545.122712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.122712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604490 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.010 local terms energy: -142.634179 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -48.447 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -514.617633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.617633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.774489 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.649 local terms energy: -117.450904 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -45.547 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -531.918832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.918832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.304963 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.007 local terms energy: -146.073444 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -424.528652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.528652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.780202 (E_RNA) where: Base-Base interactions energy: -321.055 where: short stacking energy: -114.716 Base-Backbone interact. energy: -1.285 local terms energy: -104.439952 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -36.086 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -580.799292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.799292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020831 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.239 local terms energy: -163.654130 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -573.160255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.258057 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.000 local terms energy: -164.938898 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -47.322 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: 422 Temperature: 1.000000 Total energy: -572.753167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.753167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.928147 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.003 local terms energy: -149.929963 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -556.318719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762637 (E_RNA) where: Base-Base interactions energy: -410.895 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.001 local terms energy: -145.866918 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -553.158755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.158755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.587760 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.172 local terms energy: -155.402430 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -550.113288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.330163 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.019 local terms energy: -150.498338 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -546.807710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.807710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326575 (E_RNA) where: Base-Base interactions energy: -406.634 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.162 local terms energy: -140.643875 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -535.033626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.033626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.593684 (E_RNA) where: Base-Base interactions energy: -387.059 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.000 local terms energy: -148.726023 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -537.037064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.037064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.399865 (E_RNA) where: Base-Base interactions energy: -396.730 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.043 local terms energy: -140.626976 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -450.034500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.034500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.473653 (E_RNA) where: Base-Base interactions energy: -325.904 where: short stacking energy: -124.856 Base-Backbone interact. energy: 0.261 local terms energy: -128.830420 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -37.095 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: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -579.008665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.339401 (E_RNA) where: Base-Base interactions energy: -422.909 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.001 local terms energy: -156.429584 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.507 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: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -573.034034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.297259 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.001 local terms energy: -156.726653 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -569.400463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.400463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.808942 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.124 local terms energy: -163.273493 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -50.052 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -565.308153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434536 (E_RNA) where: Base-Base interactions energy: -407.416 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.002 local terms energy: -158.681208 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -551.900757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.900757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.456705 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.002 local terms energy: -152.810961 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -548.381212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.381212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881767 (E_RNA) where: Base-Base interactions energy: -406.168 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.018 local terms energy: -145.473233 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -539.714053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.714053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.065589 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.001 local terms energy: -140.540058 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -45.909 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: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -519.107138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.658712 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.002 local terms energy: -139.237012 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -45.056 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -524.040204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.830030 (E_RNA) where: Base-Base interactions energy: -369.337 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.056 local terms energy: -155.674926 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -461.072693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.072693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.810668 (E_RNA) where: Base-Base interactions energy: -341.100 where: short stacking energy: -127.160 Base-Backbone interact. energy: 0.562 local terms energy: -122.272803 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -34.663 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -580.369671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.426823 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.003 local terms energy: -164.750933 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -573.391588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768714 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.001 local terms energy: -158.634910 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -569.865702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.865702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.190001 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.004 local terms energy: -158.561124 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -552.267330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.874111 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.002 local terms energy: -151.153120 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -545.003046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.003046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783934 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.220 local terms energy: -148.194690 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -545.802109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022755 (E_RNA) where: Base-Base interactions energy: -400.298 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.002 local terms energy: -148.268830 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -540.138924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.138924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.445361 (E_RNA) where: Base-Base interactions energy: -391.528 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.021 local terms energy: -148.895626 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -521.136750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.136750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.926188 (E_RNA) where: Base-Base interactions energy: -368.493 where: short stacking energy: -136.242 Base-Backbone interact. energy: -0.023 local terms energy: -153.410351 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -542.410617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.410617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.045657 (E_RNA) where: Base-Base interactions energy: -402.166 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.197 local terms energy: -141.077725 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -447.103539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.103539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.559164 (E_RNA) where: Base-Base interactions energy: -336.503 where: short stacking energy: -127.792 Base-Backbone interact. energy: -1.147 local terms energy: -115.909226 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -575.856302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.856302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490338 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.001 local terms energy: -156.351852 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.785 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -580.559636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.559636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.261468 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.002 local terms energy: -161.125367 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -576.099705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.099705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132873 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.238 local terms energy: -156.164963 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -562.452874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.452874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.592850 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.001 local terms energy: -150.003995 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -47.901 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -564.268400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.268400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174811 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.001 local terms energy: -158.972398 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -538.176068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.176068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.724070 (E_RNA) where: Base-Base interactions energy: -402.839 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.003 local terms energy: -136.542394 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -538.295323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.203095 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.001 local terms energy: -134.156590 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -531.582533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.582533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.059084 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.536 local terms energy: -138.841496 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -523.127384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.127384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.034695 (E_RNA) where: Base-Base interactions energy: -385.391 where: short stacking energy: -150.282 Base-Backbone interact. energy: -0.056 local terms energy: -138.587101 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -48.609 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: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -430.431456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.431456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.971475 (E_RNA) where: Base-Base interactions energy: -337.059 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.558 local terms energy: -97.354090 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -584.468257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.468257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973674 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.588 local terms energy: -168.390383 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -577.441648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.441648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839155 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.025 local terms energy: -165.779518 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -48.450 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: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -577.494976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.780220 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.247 local terms energy: -164.555359 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -563.723009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.723009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212101 (E_RNA) where: Base-Base interactions energy: -394.746 where: short stacking energy: -148.670 Base-Backbone interact. energy: 0.431 local terms energy: -169.896846 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -545.610729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.610729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.225622 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.002 local terms energy: -142.515091 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -548.947785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.947785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.463354 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.007 local terms energy: -146.803250 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -544.982924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.982924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.310747 (E_RNA) where: Base-Base interactions energy: -396.336 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.002 local terms energy: -148.973540 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -531.479061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.479061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.907758 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -146.827 Base-Backbone interact. energy: 0.011 local terms energy: -142.339050 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -515.023838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.023838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.306248 (E_RNA) where: Base-Base interactions energy: -376.593 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.001 local terms energy: -139.076406 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -445.537616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.537616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.616066 (E_RNA) where: Base-Base interactions energy: -323.857 where: short stacking energy: -125.109 Base-Backbone interact. energy: -0.070 local terms energy: -125.910898 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -578.906669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.906669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.045705 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.007 local terms energy: -164.646903 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -574.823944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.823944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225310 (E_RNA) where: Base-Base interactions energy: -411.733 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.285 local terms energy: -163.207312 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.563 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -566.787703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.155291 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.000 local terms energy: -154.419444 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -562.740073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.952395 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.001 local terms energy: -160.224289 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.930 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: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -561.823081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.823081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009007 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.043 local terms energy: -151.952573 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -549.974234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.974234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.244722 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.414 local terms energy: -141.785250 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -552.872663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260118 (E_RNA) where: Base-Base interactions energy: -396.515 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.006 local terms energy: -156.739498 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -47.837 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -534.419397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.419397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.963667 (E_RNA) where: Base-Base interactions energy: -385.780 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.008 local terms energy: -150.591958 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -532.477176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.477176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055130 (E_RNA) where: Base-Base interactions energy: -385.927 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.619 local terms energy: -146.510034 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -47.370 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: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -453.420607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.420607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.040701 (E_RNA) where: Base-Base interactions energy: -336.532 where: short stacking energy: -124.862 Base-Backbone interact. energy: 3.174 local terms energy: -125.682488 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -587.214342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.214342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818771 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.001 local terms energy: -169.481070 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -579.077679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.077679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217633 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.003 local terms energy: -160.398000 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -570.799895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.799895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.152140 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.003 local terms energy: -161.123409 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.737 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: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -558.179460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.179460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.289724 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.004 local terms energy: -137.012134 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -547.596600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.297181 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.002 local terms energy: -147.684320 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -551.177357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.177357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266216 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.001 local terms energy: -151.075576 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -538.127687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.127687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.449498 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.000 local terms energy: -147.329488 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -549.799436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.799436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.263795 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.280 local terms energy: -146.857912 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -529.098490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.608893 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.006 local terms energy: -138.140622 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -471.659583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.659583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.332111 (E_RNA) where: Base-Base interactions energy: -352.185 where: short stacking energy: -131.596 Base-Backbone interact. energy: 0.357 local terms energy: -125.504453 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -592.447811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206923 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.000 local terms energy: -163.828541 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -574.876007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.876007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.284034 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.001 local terms energy: -153.856722 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -570.181055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.181055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492669 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.005 local terms energy: -163.152790 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.891 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -566.097909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.552421 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.294 local terms energy: -151.181539 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -546.346566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.346566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.821851 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.050 local terms energy: -139.689031 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -560.644118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.644118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.782009 (E_RNA) where: Base-Base interactions energy: -403.273 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.156 local terms energy: -158.770218 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -543.836566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.836566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.776802 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.242 local terms energy: -141.007264 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -523.969534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.969534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.151287 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.002 local terms energy: -147.754343 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -47.819 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: 429 Temperature: 1.300000 Total energy: -534.866529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.866529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.387790 (E_RNA) where: Base-Base interactions energy: -390.612 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.280 local terms energy: -144.495475 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -457.855738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.855738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.051829 (E_RNA) where: Base-Base interactions energy: -343.256 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.499 local terms energy: -120.296621 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -584.262094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457015 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.124 local terms energy: -165.691642 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -51.752 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: 430 Temperature: 0.950000 Total energy: -582.910820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107857 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.000 local terms energy: -167.322553 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.747 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: 430 Temperature: 1.000000 Total energy: -571.684980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242943 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.001 local terms energy: -162.481182 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -566.169150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.169150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.282127 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.006 local terms energy: -148.707271 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -540.886351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.886351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.654847 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.012 local terms energy: -153.328885 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -551.425801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.803001 (E_RNA) where: Base-Base interactions energy: -397.013 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.003 local terms energy: -155.034485 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -552.034090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.291574 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.609 local terms energy: -155.822222 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -540.126155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.470655 (E_RNA) where: Base-Base interactions energy: -397.679 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.009 local terms energy: -142.783079 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.755 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -529.923481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.923481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.423962 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.005 local terms energy: -139.079135 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -467.938010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.938010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.866453 (E_RNA) where: Base-Base interactions energy: -349.725 where: short stacking energy: -128.361 Base-Backbone interact. energy: -0.944 local terms energy: -118.198194 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -40.640 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: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -585.477202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.477202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.784179 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.002 local terms energy: -170.828293 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.880 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: 431 Temperature: 0.950000 Total energy: -581.602423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.602423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.787131 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.198 local terms energy: -167.861854 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -571.335591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.335591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.779857 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.043 local terms energy: -161.786346 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -48.062 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: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -572.306408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.306408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602425 (E_RNA) where: Base-Base interactions energy: -416.416 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.000 local terms energy: -156.186198 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.307 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: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -556.924294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677856 (E_RNA) where: Base-Base interactions energy: -409.240 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.025 local terms energy: -148.412344 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -556.485245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.485245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.628486 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.000 local terms energy: -160.064427 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -541.325774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.325774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.822935 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.007 local terms energy: -142.326275 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.497 (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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -545.030105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.030105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.878481 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.002 local terms energy: -150.383714 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -542.350064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.350064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844391 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.413 local terms energy: -145.987198 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -474.389262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.389262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.973880 (E_RNA) where: Base-Base interactions energy: -353.713 where: short stacking energy: -134.815 Base-Backbone interact. energy: 1.556 local terms energy: -124.816874 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 2.585 (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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -587.704982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.704982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.168944 (E_RNA) where: Base-Base interactions energy: -420.148 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.000 local terms energy: -168.020487 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.626 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -584.889320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.163773 (E_RNA) where: Base-Base interactions energy: -419.445 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -165.717571 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -51.080 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -567.828601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.828601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.985640 (E_RNA) where: Base-Base interactions energy: -408.846 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.042 local terms energy: -159.342698 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -557.599931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.599931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657919 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.576 local terms energy: -158.147649 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -546.021909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.021909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583265 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.021 local terms energy: -152.017427 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -541.326611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.326611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.531040 (E_RNA) where: Base-Base interactions energy: -401.343 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.010 local terms energy: -140.177588 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -545.235402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.235402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.194750 (E_RNA) where: Base-Base interactions energy: -394.745 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.001 local terms energy: -151.448231 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -46.742 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: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -544.976542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.976542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.526181 (E_RNA) where: Base-Base interactions energy: -397.800 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.034 local terms energy: -147.692545 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.962 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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -533.876223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.876223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.270258 (E_RNA) where: Base-Base interactions energy: -390.117 where: short stacking energy: -141.969 Base-Backbone interact. energy: -0.043 local terms energy: -144.110467 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -47.284 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: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -472.747122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.747122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.517296 (E_RNA) where: Base-Base interactions energy: -356.153 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.993 local terms energy: -117.371460 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -593.422330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.422330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.565665 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.001 local terms energy: -168.839647 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -579.461499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.461499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.791946 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.005 local terms energy: -166.574978 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -567.206851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.206851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.441908 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -155.318 Base-Backbone interact. energy: 1.879 local terms energy: -162.131730 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -48.229 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: 433 Temperature: 1.050000 Total energy: -572.163954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.163954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.544773 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.002 local terms energy: -159.553800 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.241 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -561.071415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.071415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.807932 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.002 local terms energy: -159.665855 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -552.342365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.342365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.789581 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.001 local terms energy: -149.851777 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -538.578098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.578098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.062816 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -147.882 Base-Backbone interact. energy: 0.317 local terms energy: -142.540896 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -546.388722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.388722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963703 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.478 local terms energy: -154.484250 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -533.488067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.488067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789820 (E_RNA) where: Base-Base interactions energy: -393.478 where: short stacking energy: -147.799 Base-Backbone interact. energy: 0.413 local terms energy: -140.724510 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -452.908127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.908127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.931306 (E_RNA) where: Base-Base interactions energy: -340.694 where: short stacking energy: -128.372 Base-Backbone interact. energy: 1.134 local terms energy: -116.371417 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -580.275185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688769 (E_RNA) where: Base-Base interactions energy: -413.318 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.001 local terms energy: -167.369056 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -581.854422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974941 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.000 local terms energy: -164.648222 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -580.868480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.045783 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.002 local terms energy: -163.405099 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.337 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -568.225297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.225297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720963 (E_RNA) where: Base-Base interactions energy: -411.524 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.123 local terms energy: -157.835380 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -562.299368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.299368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357339 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.280 local terms energy: -160.478078 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -554.166685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.166685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.726530 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.543 local terms energy: -151.446321 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.434 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: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -552.492027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.492027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.766399 (E_RNA) where: Base-Base interactions energy: -394.103 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.009 local terms energy: -158.654592 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -549.307563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.307563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.908106 (E_RNA) where: Base-Base interactions energy: -405.774 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.005 local terms energy: -144.314644 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -526.775044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.160028 (E_RNA) where: Base-Base interactions energy: -387.938 where: short stacking energy: -146.717 Base-Backbone interact. energy: 0.390 local terms energy: -139.611771 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -49.793 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -465.069313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.069313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.396313 (E_RNA) where: Base-Base interactions energy: -348.030 where: short stacking energy: -125.915 Base-Backbone interact. energy: -1.310 local terms energy: -124.056644 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -37.471 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -583.614980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.614980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110642 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.001 local terms energy: -164.236174 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -579.963741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.963741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283761 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.005 local terms energy: -155.214709 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.722 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: 435 Temperature: 1.000000 Total energy: -567.441203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.441203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.803802 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.076 local terms energy: -165.573771 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -561.668115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.102858 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.004 local terms energy: -156.747270 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.435 (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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -553.970574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.970574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112148 (E_RNA) where: Base-Base interactions energy: -402.168 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.004 local terms energy: -151.939845 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -552.552475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.552475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778600 (E_RNA) where: Base-Base interactions energy: -403.819 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.001 local terms energy: -148.958950 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -47.833 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: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -537.622068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.622068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.147404 (E_RNA) where: Base-Base interactions energy: -398.142 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.012 local terms energy: -139.993361 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -48.622 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: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -531.804749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.804749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.583648 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.262 local terms energy: -129.685089 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -527.337295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.337295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.062477 (E_RNA) where: Base-Base interactions energy: -387.190 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.029 local terms energy: -141.843431 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.425 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: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -481.697390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.697390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.411813 (E_RNA) where: Base-Base interactions energy: -352.562 where: short stacking energy: -132.692 Base-Backbone interact. energy: 2.783 local terms energy: -132.631893 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -581.204366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266166 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.000 local terms energy: -163.955830 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -571.800377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.800377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.043164 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.867 local terms energy: -157.227194 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -578.901727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.901727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.175623 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.003 local terms energy: -160.511008 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -568.073869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.313309 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.008 local terms energy: -147.752635 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -559.519525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.519525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.827759 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.239 local terms energy: -154.264991 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -558.279390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.101293 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.045 local terms energy: -158.877047 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -539.604277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.604277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.457195 (E_RNA) where: Base-Base interactions energy: -393.506 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.006 local terms energy: -146.945294 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -535.249607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.249607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.898367 (E_RNA) where: Base-Base interactions energy: -391.666 where: short stacking energy: -151.795 Base-Backbone interact. energy: 0.650 local terms energy: -144.882547 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -519.900958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.900958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.847667 (E_RNA) where: Base-Base interactions energy: -381.728 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.246 local terms energy: -139.054806 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -489.760602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.760602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.748470 (E_RNA) where: Base-Base interactions energy: -343.628 where: short stacking energy: -120.774 Base-Backbone interact. energy: -1.523 local terms energy: -145.596538 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -587.321377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.656534 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.001 local terms energy: -162.598334 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.638 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -573.610946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.610946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105180 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.281 local terms energy: -153.018494 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -49.167 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: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -575.903625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.903625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317082 (E_RNA) where: Base-Base interactions energy: -405.665 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.156 local terms energy: -170.496301 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.213 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -564.615409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.961959 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.004 local terms energy: -155.526321 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -559.505217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.876258 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.000 local terms energy: -150.652385 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.924 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -562.335036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.335036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.002419 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.000 local terms energy: -162.502397 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -549.516227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.516227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.008357 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.002 local terms energy: -151.859418 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -50.206 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -551.474023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166725 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.006 local terms energy: -151.965025 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -525.017039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.017039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.418513 (E_RNA) where: Base-Base interactions energy: -389.453 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.012 local terms energy: -136.185342 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -474.762349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.762349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.966613 (E_RNA) where: Base-Base interactions energy: -352.922 where: short stacking energy: -134.707 Base-Backbone interact. energy: -1.187 local terms energy: -121.858144 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -584.869707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.869707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.063923 (E_RNA) where: Base-Base interactions energy: -428.785 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.003 local terms energy: -156.275848 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -575.415667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.573432 (E_RNA) where: Base-Base interactions energy: -415.039 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.003 local terms energy: -160.531635 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -565.138403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.138403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255724 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.296 local terms energy: -161.580939 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -49.621 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: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -568.894950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272912 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.001 local terms energy: -153.863814 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -554.148535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.148535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251941 (E_RNA) where: Base-Base interactions energy: -398.727 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.662 local terms energy: -155.862571 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -47.511 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: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -558.810340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.810340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203593 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.011 local terms energy: -153.006426 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -51.652 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: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -539.749037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.749037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.127245 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.007 local terms energy: -143.823651 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -47.605 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: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -549.413996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.413996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.845925 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.001 local terms energy: -150.688320 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -48.327 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -485.750641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.750641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.022438 (E_RNA) where: Base-Base interactions energy: -369.231 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.719 local terms energy: -118.072433 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -35.604 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: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -506.433622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.433622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.574746 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -135.459 Base-Backbone interact. energy: -0.027 local terms energy: -136.045921 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -589.247905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.247905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.566238 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.240 local terms energy: -162.600099 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.662 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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -577.247977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.591870 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.001 local terms energy: -163.168200 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -565.267860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.946404 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.001 local terms energy: -152.234752 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -562.104602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.104602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.351988 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.001 local terms energy: -151.318169 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -567.998403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.998403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324226 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.001 local terms energy: -161.989692 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -554.308033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.308033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.804247 (E_RNA) where: Base-Base interactions energy: -395.788 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.527 local terms energy: -158.489742 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -545.790089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.790089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.484415 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.002 local terms energy: -150.078126 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -533.419743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.419743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.001112 (E_RNA) where: Base-Base interactions energy: -397.038 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.123 local terms energy: -136.839498 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -45.632 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -487.739776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.739776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.801780 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -140.445 Base-Backbone interact. energy: 1.000 local terms energy: -122.123789 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.395 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -512.591527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.591527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.538786 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.004 local terms energy: -135.715757 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -581.396278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.396278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.948121 (E_RNA) where: Base-Base interactions energy: -418.165 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.001 local terms energy: -163.782341 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.060 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -580.372303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.372303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.556492 (E_RNA) where: Base-Base interactions energy: -411.028 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.003 local terms energy: -169.525529 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -574.220598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636069 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.128 local terms energy: -158.936345 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -564.619126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.619126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148028 (E_RNA) where: Base-Base interactions energy: -408.295 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.006 local terms energy: -156.847133 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -562.297043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.297043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.495861 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.347 local terms energy: -156.722779 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.842 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -554.344287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.344287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794809 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.251 local terms energy: -154.249807 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -536.950265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.950265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.173531 (E_RNA) where: Base-Base interactions energy: -396.408 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.003 local terms energy: -140.762602 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -48.339 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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -525.075531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.913351 (E_RNA) where: Base-Base interactions energy: -388.741 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.000 local terms energy: -137.171820 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -523.886976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.886976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.424588 (E_RNA) where: Base-Base interactions energy: -394.979 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.001 local terms energy: -129.444162 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -45.720 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -437.629333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.629333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.151502 (E_RNA) where: Base-Base interactions energy: -325.794 where: short stacking energy: -119.416 Base-Backbone interact. energy: 0.184 local terms energy: -118.541167 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 6.522 (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: 441 Temperature: 0.900000 Total energy: -585.901717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178738 (E_RNA) where: Base-Base interactions energy: -420.730 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.160 local terms energy: -165.289105 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -578.733658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.733658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.167779 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.007 local terms energy: -153.311235 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -574.313457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.313457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759129 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.001 local terms energy: -159.989057 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -564.315234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.315234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.623521 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.001 local terms energy: -154.680165 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -552.321945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091400 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.282 local terms energy: -150.305212 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -48.917 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: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -555.751794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.751794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.052242 (E_RNA) where: Base-Base interactions energy: -403.339 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.004 local terms energy: -152.792781 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -541.673257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.673257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.302291 (E_RNA) where: Base-Base interactions energy: -405.911 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.282 local terms energy: -136.109796 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -521.373038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.373038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.864273 (E_RNA) where: Base-Base interactions energy: -385.676 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.003 local terms energy: -136.185255 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -533.567893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.567893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.998386 (E_RNA) where: Base-Base interactions energy: -404.332 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.002 local terms energy: -129.663771 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -47.673 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -487.805333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.805333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.274460 (E_RNA) where: Base-Base interactions energy: -363.318 where: short stacking energy: -137.872 Base-Backbone interact. energy: 0.708 local terms energy: -126.664527 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -585.321909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730030 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.001 local terms energy: -160.712293 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.821 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: 442 Temperature: 0.950000 Total energy: -562.764455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.764455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178828 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.019 local terms energy: -148.555387 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.538 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: 442 Temperature: 1.000000 Total energy: -575.704627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.704627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885090 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.003 local terms energy: -164.948018 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -564.987576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.161854 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.000 local terms energy: -158.502940 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -560.138920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.138920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.022748 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.214 local terms energy: -161.266943 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -48.635 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: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -547.410785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.410785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762120 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.005 local terms energy: -148.801091 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -534.452409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.452409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.283226 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.002 local terms energy: -140.698117 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -536.093357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.093357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756078 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.239 local terms energy: -149.441151 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -543.185492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.185492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.381672 (E_RNA) where: Base-Base interactions energy: -405.255 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.034 local terms energy: -138.092098 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -488.373858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.373858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.791553 (E_RNA) where: Base-Base interactions energy: -363.155 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.725 local terms energy: -124.911531 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -37.419 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: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -588.405385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.665714 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.041 local terms energy: -164.482963 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -581.406441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.608296 (E_RNA) where: Base-Base interactions energy: -417.679 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.006 local terms energy: -163.923279 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.842 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -565.574881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.574881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.842898 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.002 local terms energy: -148.210223 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -571.149334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.509533 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.001 local terms energy: -143.483607 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -566.845495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.845495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637377 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.001 local terms energy: -158.192693 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -550.836688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.836688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266162 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.005 local terms energy: -150.944264 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -535.157532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.157532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821198 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.258 local terms energy: -144.630989 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -542.444894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.444894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.627087 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.002 local terms energy: -137.239819 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -520.286707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.286707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196254 (E_RNA) where: Base-Base interactions energy: -387.709 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.082 local terms energy: -133.405630 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -48.811 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: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -481.061170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.061170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.445440 (E_RNA) where: Base-Base interactions energy: -367.868 where: short stacking energy: -134.752 Base-Backbone interact. energy: 4.011 local terms energy: -120.588043 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -579.209262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361276 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.007 local terms energy: -164.687389 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -50.465 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: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -581.800529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.800529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088852 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.001 local terms energy: -167.719493 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.546 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: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -577.040667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465976 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.240 local terms energy: -165.956682 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -50.011 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -571.051722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.051722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708335 (E_RNA) where: Base-Base interactions energy: -410.443 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.063 local terms energy: -161.202627 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -51.041 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -551.447183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.447183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637144 (E_RNA) where: Base-Base interactions energy: -404.444 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.291 local terms energy: -146.902192 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -559.423470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.423470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.015364 (E_RNA) where: Base-Base interactions energy: -404.323 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.285 local terms energy: -155.407895 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -545.505990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.505990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.222497 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -151.267 Base-Backbone interact. energy: -0.002 local terms energy: -148.111682 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -524.395215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.395215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.868552 (E_RNA) where: Base-Base interactions energy: -385.784 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.001 local terms energy: -139.083208 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -493.586646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.586646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.382231 (E_RNA) where: Base-Base interactions energy: -369.990 where: short stacking energy: -135.734 Base-Backbone interact. energy: 2.904 local terms energy: -127.296869 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -37.850 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: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -517.385558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.385558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.754422 (E_RNA) where: Base-Base interactions energy: -386.753 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.280 local terms energy: -130.720886 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -586.189095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.189095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402193 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.002 local terms energy: -172.702798 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -52.613 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -583.450573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.450573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.569924 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.306438 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -568.879848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.557398 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.216 local terms energy: -161.142610 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -569.669688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899110 (E_RNA) where: Base-Base interactions energy: -406.517 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.003 local terms energy: -163.950414 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -549.468215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.563147 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.001 local terms energy: -138.114184 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -550.250274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.250274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.918307 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.003 local terms energy: -141.475156 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -537.083937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.083937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.577041 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.001 local terms energy: -140.552642 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -507.779534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.779534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.510406 (E_RNA) where: Base-Base interactions energy: -376.356 where: short stacking energy: -143.052 Base-Backbone interact. energy: -1.623 local terms energy: -131.302584 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -501.618336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.618336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.590125 (E_RNA) where: Base-Base interactions energy: -378.706 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.576 local terms energy: -123.307390 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -491.984835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.984835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.760512 (E_RNA) where: Base-Base interactions energy: -362.032 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.245 local terms energy: -130.911451 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -582.879090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.879090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005337 (E_RNA) where: Base-Base interactions energy: -413.645 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.280 local terms energy: -169.080769 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -575.960023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.161578 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.001 local terms energy: -159.472521 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -51.047 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: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -572.540318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.540318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.258504 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.001 local terms energy: -165.864142 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -50.923 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: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -566.385739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.385739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789916 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.000 local terms energy: -159.756786 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -557.045385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359782 (E_RNA) where: Base-Base interactions energy: -401.105 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.003 local terms energy: -156.250953 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.005 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: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -552.723847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.723847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.940058 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.000 local terms energy: -159.709884 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -539.486553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.486553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.812159 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -158.514 Base-Backbone interact. energy: 0.183 local terms energy: -139.280418 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -492.613248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.613248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.396696 (E_RNA) where: Base-Base interactions energy: -369.336 where: short stacking energy: -135.427 Base-Backbone interact. energy: 0.890 local terms energy: -125.659602 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -507.837101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.837101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.641084 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.005 local terms energy: -126.938513 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -49.214 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: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -494.752829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.752829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.980449 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -147.042 Base-Backbone interact. energy: -0.006 local terms energy: -114.160790 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -45.798 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -587.334584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458510 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.000 local terms energy: -168.743508 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -577.661652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.661652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870036 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.165 local terms energy: -160.362090 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -570.405363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.405363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.968239 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.008 local terms energy: -161.092325 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -50.551 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: 447 Temperature: 1.050000 Total energy: -561.379778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.379778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787669 (E_RNA) where: Base-Base interactions energy: -406.346 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.291 local terms energy: -155.151172 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -553.375035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.375035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.706266 (E_RNA) where: Base-Base interactions energy: -392.353 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.007 local terms energy: -161.346345 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -551.848990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.848990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128171 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.011 local terms energy: -153.192554 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -545.707164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.707164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.284542 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.001 local terms energy: -139.856957 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -514.849055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.849055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.415694 (E_RNA) where: Base-Base interactions energy: -382.006 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.124 local terms energy: -133.285066 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -45.904 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: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -483.778893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.778893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.232000 (E_RNA) where: Base-Base interactions energy: -367.994 where: short stacking energy: -133.327 Base-Backbone interact. energy: 1.211 local terms energy: -118.664107 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -511.316796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.316796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.752399 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.010 local terms energy: -134.005771 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -594.434561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.800481 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.004 local terms energy: -170.740592 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -50.590 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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -578.266586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433636 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.239 local terms energy: -163.287774 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -569.978566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.978566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.153021 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.122 local terms energy: -166.490865 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -560.651103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.651103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.190723 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.001 local terms energy: -153.985681 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.510 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -564.208342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.208342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.620620 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.000 local terms energy: -154.899531 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -557.535255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.535255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.878251 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.007 local terms energy: -149.703008 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.967 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: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -542.485618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.485618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.637490 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.001 local terms energy: -154.425548 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -45.456 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: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -536.656531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.656531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.171205 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.004 local terms energy: -148.255105 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -48.189 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: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -506.806912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.806912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.748159 (E_RNA) where: Base-Base interactions energy: -378.437 where: short stacking energy: -147.500 Base-Backbone interact. energy: 6.935 local terms energy: -136.246374 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -516.078787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.078787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.735525 (E_RNA) where: Base-Base interactions energy: -375.044 where: short stacking energy: -136.190 Base-Backbone interact. energy: -0.105 local terms energy: -141.586533 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -590.425286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.011768 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.242 local terms energy: -165.422302 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.673 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: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -583.143333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.143333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.274739 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.001 local terms energy: -170.722810 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.165 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -574.122221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.122221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363298 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.002 local terms energy: -151.272317 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -570.110366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.110366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510634 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.001 local terms energy: -160.709325 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.128 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: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -574.566443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.953535 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.042 local terms energy: -171.272152 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.307 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -541.798784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.798784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.278510 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.256 local terms energy: -145.779075 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -47.535 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -550.241598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.241598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.927860 (E_RNA) where: Base-Base interactions energy: -396.144 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.000 local terms energy: -154.783058 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -533.495275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.495275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.858527 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.002 local terms energy: -146.984236 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -47.204 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: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -498.119921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.119921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.726868 (E_RNA) where: Base-Base interactions energy: -367.928 where: short stacking energy: -126.721 Base-Backbone interact. energy: 0.201 local terms energy: -131.000060 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -509.608461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.608461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.389305 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -139.685 Base-Backbone interact. energy: -0.004 local terms energy: -138.175391 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -583.090947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.090947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529230 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.001 local terms energy: -162.166318 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -51.799 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -581.427613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.427613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.870502 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.001 local terms energy: -165.910405 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -50.558 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: 450 Temperature: 1.000000 Total energy: -573.990789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.990789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.064102 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.001 local terms energy: -154.830283 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -559.419443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.419443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654061 (E_RNA) where: Base-Base interactions energy: -408.033 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.280 local terms energy: -151.867422 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -558.569866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.760881 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.048 local terms energy: -148.446694 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -552.527274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.527274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.882168 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.001 local terms energy: -152.114403 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -546.496181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.496181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.941638 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.000 local terms energy: -152.991642 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.189 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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -535.145870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.145870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.628340 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.002 local terms energy: -139.984980 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -518.624016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.624016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.070642 (E_RNA) where: Base-Base interactions energy: -388.787 where: short stacking energy: -146.584 Base-Backbone interact. energy: 0.086 local terms energy: -130.369710 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -480.743921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.743921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.425438 (E_RNA) where: Base-Base interactions energy: -369.005 where: short stacking energy: -138.105 Base-Backbone interact. energy: 4.255 local terms energy: -116.675849 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -584.190634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.190634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447591 (E_RNA) where: Base-Base interactions energy: -425.637 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.010 local terms energy: -158.799948 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -574.431100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.431100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.677639 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.037 local terms energy: -164.904172 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -569.225320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.225320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539305 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.211 local terms energy: -161.545753 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -567.490050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.848713 (E_RNA) where: Base-Base interactions energy: -411.949 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.007 local terms energy: -158.510089 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -562.158074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.158074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840046 (E_RNA) where: Base-Base interactions energy: -404.648 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.123 local terms energy: -158.069180 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -50.579 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: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -558.526927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.526927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939342 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.003 local terms energy: -154.743042 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -51.620 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -540.170498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.170498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.842134 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.001 local terms energy: -153.344600 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -520.152204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.152204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.320412 (E_RNA) where: Base-Base interactions energy: -383.105 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.001 local terms energy: -137.214537 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -522.564222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.564222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.519806 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.021 local terms energy: -130.043687 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -479.511637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.511637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.423846 (E_RNA) where: Base-Base interactions energy: -356.511 where: short stacking energy: -126.271 Base-Backbone interact. energy: 0.815 local terms energy: -124.727815 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -585.086405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.086405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165363 (E_RNA) where: Base-Base interactions energy: -416.042 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.004 local terms energy: -169.119235 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.488 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: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -579.040152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342892 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.001 local terms energy: -150.195295 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.355 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -566.618439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.618439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.647990 (E_RNA) where: Base-Base interactions energy: -409.655 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.001 local terms energy: -158.503023 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -567.896664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.896664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.023639 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.003 local terms energy: -152.617126 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -558.270419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.270419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531020 (E_RNA) where: Base-Base interactions energy: -397.144 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.042 local terms energy: -161.344889 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -558.436286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.436286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677847 (E_RNA) where: Base-Base interactions energy: -403.329 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.158 local terms energy: -155.190428 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -543.501621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.501621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.987010 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.007 local terms energy: -137.051780 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -538.070207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.070207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.060888 (E_RNA) where: Base-Base interactions energy: -397.071 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.582 local terms energy: -142.533889 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -534.700420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.700420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.440265 (E_RNA) where: Base-Base interactions energy: -377.501 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.001 local terms energy: -157.938962 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -48.568 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -491.197870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.197870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.375266 (E_RNA) where: Base-Base interactions energy: -366.479 where: short stacking energy: -138.589 Base-Backbone interact. energy: 1.111 local terms energy: -127.752505 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -580.228316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.228316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.453265 (E_RNA) where: Base-Base interactions energy: -417.347 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.002 local terms energy: -163.104188 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -569.163454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667648 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.001 local terms energy: -163.666958 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -580.434416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.434416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468388 (E_RNA) where: Base-Base interactions energy: -421.984 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.003 local terms energy: -158.480980 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -570.779969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.779969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203063 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.001 local terms energy: -154.170196 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -566.660901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.660901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.949599 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.500 local terms energy: -157.253724 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -557.928530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.928530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.570373 (E_RNA) where: Base-Base interactions energy: -412.662 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.002 local terms energy: -145.906693 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -554.348815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.829465 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.001 local terms energy: -155.539508 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -529.625960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.625960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.246368 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.006 local terms energy: -134.990929 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -513.836939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.836939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.835960 (E_RNA) where: Base-Base interactions energy: -385.334 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.102 local terms energy: -129.399949 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -49.698 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -503.480063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.480063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.823017 (E_RNA) where: Base-Base interactions energy: -378.874 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.700 local terms energy: -127.032358 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -576.114408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.114408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256732 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.001 local terms energy: -155.444164 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -582.344542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.652092 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.032 local terms energy: -160.982179 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.107 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -575.612895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.612895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.106098 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.001 local terms energy: -163.556035 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -581.804262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.804262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283489 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.001 local terms energy: -157.208448 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -558.722065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.937089 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.165 local terms energy: -152.392799 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -554.292718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.292718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.596979 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.006 local terms energy: -147.808625 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -546.408092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.408092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.881045 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.003 local terms energy: -140.969626 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -545.590265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.144411 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.567 local terms energy: -144.813868 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -48.866 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: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -520.448544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.448544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.046983 (E_RNA) where: Base-Base interactions energy: -384.075 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.072 local terms energy: -136.900285 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -46.571 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -473.894725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.894725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.918994 (E_RNA) where: Base-Base interactions energy: -358.724 where: short stacking energy: -125.689 Base-Backbone interact. energy: -1.424 local terms energy: -115.973064 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -585.081175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.275510 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.217 local terms energy: -164.814608 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -580.320951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.320951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.388181 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.001 local terms energy: -156.371730 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -572.047530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.365256 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.002 local terms energy: -153.150024 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.435 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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -573.020261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.020261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.808762 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.475 local terms energy: -161.354237 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.933 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: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -560.657917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.496065 (E_RNA) where: Base-Base interactions energy: -401.306 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.003 local terms energy: -160.186716 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -550.916856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.916856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.023574 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.001 local terms energy: -144.552826 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -545.763088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.887718 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.299 local terms energy: -151.478303 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -528.636629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.636629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.038976 (E_RNA) where: Base-Base interactions energy: -392.242 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.020 local terms energy: -136.776719 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -46.520 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: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -531.067769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.067769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.725249 (E_RNA) where: Base-Base interactions energy: -405.180 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.015 local terms energy: -126.529850 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -465.938825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.938825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.990632 (E_RNA) where: Base-Base interactions energy: -345.442 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.679 local terms energy: -123.869561 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -586.223742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301244 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.574 local terms energy: -158.417937 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -583.282416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.282416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.517356 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.122 local terms energy: -167.512017 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -573.298323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.298323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.597167 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.240 local terms energy: -159.137426 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -575.517960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.517960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.380755 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.001 local terms energy: -163.367380 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -51.587 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: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -556.589549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.589549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.763165 (E_RNA) where: Base-Base interactions energy: -402.967 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.282 local terms energy: -153.514360 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.422 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: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -548.073432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.073432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.467053 (E_RNA) where: Base-Base interactions energy: -393.135 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.006 local terms energy: -157.372338 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -532.118255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.118255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.877831 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -152.545 Base-Backbone interact. energy: -0.018 local terms energy: -144.385716 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -540.340195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056222 (E_RNA) where: Base-Base interactions energy: -397.382 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.001 local terms energy: -144.153878 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -511.735513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.735513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.479854 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.002 local terms energy: -125.488151 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -465.022050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.022050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.109530 (E_RNA) where: Base-Base interactions energy: -340.498 where: short stacking energy: -122.881 Base-Backbone interact. energy: 1.523 local terms energy: -129.133921 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -587.707151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.429684 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.280 local terms energy: -174.228231 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -52.286 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: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -576.582229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796720 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.001 local terms energy: -152.832676 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -568.602251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.602251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.309316 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.000 local terms energy: -154.484581 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -570.049206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.049206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.279745 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.007 local terms energy: -164.582586 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.571 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -572.339895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.148902 (E_RNA) where: Base-Base interactions energy: -411.551 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.159 local terms energy: -161.438593 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.051 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: 457 Temperature: 1.150000 Total energy: -552.167778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.167778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398960 (E_RNA) where: Base-Base interactions energy: -393.654 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.001 local terms energy: -158.743902 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -542.478014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.478014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.374670 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.004 local terms energy: -150.156178 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -529.796106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.108146 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.259 local terms energy: -135.525508 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -524.483146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.483146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.170032 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.577 local terms energy: -130.728010 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.655 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: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -472.156542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.156542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.537774 (E_RNA) where: Base-Base interactions energy: -341.623 where: short stacking energy: -121.470 Base-Backbone interact. energy: -1.392 local terms energy: -133.903114 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -576.999272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.546507 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.003 local terms energy: -164.827267 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.779 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -578.491201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.491201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.742821 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.001 local terms energy: -159.301512 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.632 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -583.307267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.612286 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.001 local terms energy: -167.202214 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -567.026719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.026719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671852 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.001 local terms energy: -151.177999 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -564.864464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.193944 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -157.425 Base-Backbone interact. energy: 2.158 local terms energy: -158.503068 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -556.346276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.874668 (E_RNA) where: Base-Base interactions energy: -407.767 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.001 local terms energy: -149.318885 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -534.107479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.107479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.393708 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.015 local terms energy: -138.119289 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -534.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.933680 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.002 local terms energy: -140.095181 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -537.877000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.877000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.366889 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.539 local terms energy: -147.863127 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -48.651 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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -466.923513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.923513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.873418 (E_RNA) where: Base-Base interactions energy: -339.666 where: short stacking energy: -126.201 Base-Backbone interact. energy: -0.701 local terms energy: -132.507301 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -579.602573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.602573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.701796 (E_RNA) where: Base-Base interactions energy: -418.572 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.001 local terms energy: -161.128880 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -575.305153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373641 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.001 local terms energy: -163.193072 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -571.617046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.617046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.241791 (E_RNA) where: Base-Base interactions energy: -409.690 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.002 local terms energy: -162.550058 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -47.363 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -577.744543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.744543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.252448 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.280 local terms energy: -160.222883 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -557.701545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.701545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.928794 (E_RNA) where: Base-Base interactions energy: -403.901 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.006 local terms energy: -155.852950 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -556.849226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.849226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457651 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.002 local terms energy: -155.151079 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -48.189 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: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -538.109535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.109535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.647105 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.318 local terms energy: -141.013774 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -530.659390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.659390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.988044 (E_RNA) where: Base-Base interactions energy: -393.532 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.001 local terms energy: -137.454431 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -525.235963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.429883 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.003 local terms energy: -132.332312 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -475.446412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.446412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.415427 (E_RNA) where: Base-Base interactions energy: -355.003 where: short stacking energy: -128.576 Base-Backbone interact. energy: 1.204 local terms energy: -122.616346 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -36.515 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: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -573.587541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.669901 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.043 local terms energy: -152.239300 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.183 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -575.133930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.133930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.288725 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.006 local terms energy: -162.663244 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -572.376899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348321 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.000 local terms energy: -166.512613 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.047 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: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -566.542676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.169131 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.000 local terms energy: -155.386219 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -555.658857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.658857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.179549 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.043 local terms energy: -153.870657 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -554.752389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.752389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.660324 (E_RNA) where: Base-Base interactions energy: -402.466 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.002 local terms energy: -153.755173 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -535.290541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.290541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.573679 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.291 local terms energy: -141.252659 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -530.321967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.321967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.410545 (E_RNA) where: Base-Base interactions energy: -389.874 where: short stacking energy: -148.318 Base-Backbone interact. energy: -0.015 local terms energy: -141.976270 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -493.458461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.458461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.589477 (E_RNA) where: Base-Base interactions energy: -351.251 where: short stacking energy: -138.870 Base-Backbone interact. energy: -1.616 local terms energy: -142.722799 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -513.874644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.874644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.025144 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.013 local terms energy: -134.391186 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 1.150 (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: 461 Temperature: 0.900000 Total energy: -575.557875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.557875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801481 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.001 local terms energy: -159.445287 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -575.301983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.301983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370368 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.011 local terms energy: -150.555867 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -574.579049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.579049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.979564 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.000 local terms energy: -155.948236 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -51.419 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: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -566.345467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.526682 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.001 local terms energy: -156.022029 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -550.914269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.914269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.162088 (E_RNA) where: Base-Base interactions energy: -399.828 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.240 local terms energy: -151.093701 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -540.946418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.946418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.474247 (E_RNA) where: Base-Base interactions energy: -396.388 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.001 local terms energy: -145.085048 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -546.005822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.005822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.455484 (E_RNA) where: Base-Base interactions energy: -396.169 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.282 local terms energy: -150.004567 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.933 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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -508.156637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.156637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.045039 (E_RNA) where: Base-Base interactions energy: -371.593 where: short stacking energy: -137.938 Base-Backbone interact. energy: 2.201 local terms energy: -139.653215 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -526.974660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.974660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.536020 (E_RNA) where: Base-Base interactions energy: -394.986 where: short stacking energy: -146.807 Base-Backbone interact. energy: -0.005 local terms energy: -132.544914 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -525.480030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.480030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.485769 (E_RNA) where: Base-Base interactions energy: -390.854 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.003 local terms energy: -135.628646 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -578.154840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.154840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.420409 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.001 local terms energy: -167.175024 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -579.702146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.788817 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.005 local terms energy: -161.030633 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -572.743247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.743247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.239500 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.240 local terms energy: -155.317586 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -572.116586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660396 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.002 local terms energy: -157.413856 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.645 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -547.608451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.608451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.764047 (E_RNA) where: Base-Base interactions energy: -390.169 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.087 local terms energy: -157.507381 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -549.308748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.308748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.799758 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.281 local terms energy: -149.455739 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -540.201826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.201826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.859067 (E_RNA) where: Base-Base interactions energy: -397.962 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.022 local terms energy: -142.875339 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -49.383 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: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -478.770202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.770202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.706341 (E_RNA) where: Base-Base interactions energy: -356.309 where: short stacking energy: -131.120 Base-Backbone interact. energy: -0.777 local terms energy: -125.620321 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 3.936 (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: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -522.671842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.671842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.902709 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.002 local terms energy: -130.655647 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -511.186839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.186839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929015 (E_RNA) where: Base-Base interactions energy: -383.446 where: short stacking energy: -146.159 Base-Backbone interact. energy: 1.663 local terms energy: -131.575111 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -583.222125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.222125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.362555 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.324 local terms energy: -160.937629 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -575.070427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.070427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498554 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.000 local terms energy: -161.277743 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.313 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: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -567.067479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.574816 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.047 local terms energy: -145.390959 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -562.549778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.682348 (E_RNA) where: Base-Base interactions energy: -406.268 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.128 local terms energy: -156.286758 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -50.593 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: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -569.209159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.600731 (E_RNA) where: Base-Base interactions energy: -411.959 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.002 local terms energy: -158.628066 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -558.457399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.457399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.090442 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.002 local terms energy: -156.504986 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -537.887782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.202739 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.004 local terms energy: -143.265859 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -539.795355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.795355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.074893 (E_RNA) where: Base-Base interactions energy: -398.999 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.001 local terms energy: -141.074676 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -454.213267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.213267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.446445 (E_RNA) where: Base-Base interactions energy: -334.548 where: short stacking energy: -125.023 Base-Backbone interact. energy: 0.325 local terms energy: -127.341079 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -497.914338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.914338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.449632 (E_RNA) where: Base-Base interactions energy: -359.752 where: short stacking energy: -132.123 Base-Backbone interact. energy: -0.126 local terms energy: -139.571321 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -42.594 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -586.117937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.117937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.158893 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.001 local terms energy: -161.087202 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -574.953127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.293393 (E_RNA) where: Base-Base interactions energy: -412.249 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.001 local terms energy: -163.044154 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.847 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: 464 Temperature: 1.000000 Total energy: -571.555093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.555093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.845940 (E_RNA) where: Base-Base interactions energy: -418.575 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.002 local terms energy: -153.269052 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -562.108903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.108903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.354494 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.001 local terms energy: -152.027542 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -554.416679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.416679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518991 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.297 local terms energy: -146.766921 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -547.429063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.429063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.128941 (E_RNA) where: Base-Base interactions energy: -397.160 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.000 local terms energy: -150.968860 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -49.009 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -542.520118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.520118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.713752 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.126 local terms energy: -147.521918 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -534.243949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.243949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.742683 (E_RNA) where: Base-Base interactions energy: -394.160 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.005 local terms energy: -142.071751 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -529.933782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.933782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.332187 (E_RNA) where: Base-Base interactions energy: -388.243 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.240 local terms energy: -141.849231 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -456.273812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.273812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.911509 (E_RNA) where: Base-Base interactions energy: -347.328 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.562 local terms energy: -111.021497 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -578.036328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.036328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311298 (E_RNA) where: Base-Base interactions energy: -415.794 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.003 local terms energy: -162.514847 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -576.224731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579200 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.006 local terms energy: -157.613359 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.968 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: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -574.827355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.041873 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.001 local terms energy: -157.436608 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -566.394858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.394858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515495 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.002 local terms energy: -153.241429 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -546.075822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.075822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.279575 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.001 local terms energy: -146.595611 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -548.910298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.910298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.137765 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.003 local terms energy: -134.264336 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -548.070841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.070841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.394933 (E_RNA) where: Base-Base interactions energy: -406.263 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.002 local terms energy: -142.129048 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -48.741 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -540.721480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.721480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.076692 (E_RNA) where: Base-Base interactions energy: -394.080 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.009 local terms energy: -146.987857 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -531.264667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.264667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.100041 (E_RNA) where: Base-Base interactions energy: -392.571 where: short stacking energy: -149.685 Base-Backbone interact. energy: -0.035 local terms energy: -139.493268 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -471.384085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.384085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.172740 (E_RNA) where: Base-Base interactions energy: -347.970 where: short stacking energy: -136.600 Base-Backbone interact. energy: -1.662 local terms energy: -122.540818 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -583.376674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567135 (E_RNA) where: Base-Base interactions energy: -421.344 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.004 local terms energy: -162.218806 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -48.797 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: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -568.880002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.880002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463467 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.006 local terms energy: -151.128572 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -568.742471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.742471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.900650 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.008 local terms energy: -152.692119 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -558.735735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.735735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.000881 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.001 local terms energy: -151.749122 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -49.579 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -557.624064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.835481 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.010 local terms energy: -154.286741 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -559.417168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.417168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.809454 (E_RNA) where: Base-Base interactions energy: -401.847 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.148 local terms energy: -157.815370 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -542.596261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.146473 (E_RNA) where: Base-Base interactions energy: -387.112 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.052 local terms energy: -155.983136 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -534.296871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.296871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.786073 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -143.951 Base-Backbone interact. energy: -0.003 local terms energy: -144.728123 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -49.390 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: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -487.279315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.092011 (E_RNA) where: Base-Base interactions energy: -364.837 where: short stacking energy: -133.616 Base-Backbone interact. energy: 0.438 local terms energy: -124.693451 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -527.705407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.705407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.141181 (E_RNA) where: Base-Base interactions energy: -395.975 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.004 local terms energy: -132.493049 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -584.636277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.636277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.140913 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.001 local terms energy: -164.942754 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -571.066752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.334401 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.001 local terms energy: -155.039482 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.428 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: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -569.510262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.510262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.771569 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.013 local terms energy: -151.795857 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -49.949 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: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -556.920738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.920738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848411 (E_RNA) where: Base-Base interactions energy: -406.251 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.009 local terms energy: -151.589173 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.679 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: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -551.921867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.921867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188431 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.198 local terms energy: -144.325388 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.245 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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -539.602113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.602113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327755 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.012 local terms energy: -145.137474 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -541.180327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.180327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.519011 (E_RNA) where: Base-Base interactions energy: -394.641 where: short stacking energy: -147.274 Base-Backbone interact. energy: -0.000 local terms energy: -146.877948 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -533.801948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.801948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.334105 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.003 local terms energy: -141.621413 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -466.862825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.862825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.398448 (E_RNA) where: Base-Base interactions energy: -360.158 where: short stacking energy: -126.227 Base-Backbone interact. energy: 0.796 local terms energy: -109.036725 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -511.582184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.582184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.525946 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.002 local terms energy: -138.405372 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -588.294776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.294776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422347 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.280 local terms energy: -168.855374 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -51.212 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: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -574.008172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667047 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.592 local terms energy: -162.976929 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.143 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: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -572.552246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.552246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811621 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.004 local terms energy: -154.819877 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -566.087858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397697 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.003 local terms energy: -158.302912 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -557.060822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.060822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850224 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.004 local terms energy: -152.102107 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -540.085840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.085840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.729104 (E_RNA) where: Base-Base interactions energy: -398.499 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.002 local terms energy: -142.414541 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -542.761676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.631525 (E_RNA) where: Base-Base interactions energy: -399.409 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.003 local terms energy: -144.219410 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -48.256 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: 468 Temperature: 1.250000 Total energy: -520.709443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.709443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.959612 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.003 local terms energy: -129.760283 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -515.335228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.335228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.968887 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.125 local terms energy: -135.895292 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -456.031620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.031620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.420851 (E_RNA) where: Base-Base interactions energy: -336.390 where: short stacking energy: -123.574 Base-Backbone interact. energy: 0.457 local terms energy: -125.488378 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -584.282370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986956 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.621 local terms energy: -167.895464 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -51.053 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: 469 Temperature: 0.950000 Total energy: -573.021786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.021786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.350958 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.021 local terms energy: -159.940322 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -565.353887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.353887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546658 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.041 local terms energy: -159.579042 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -560.887870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.190644 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.002 local terms energy: -156.032731 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -560.321153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.321153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.991460 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.001 local terms energy: -156.029068 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -545.481685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.481685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.791858 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.149 local terms energy: -146.569648 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -534.577848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.577848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.068874 (E_RNA) where: Base-Base interactions energy: -400.881 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.002 local terms energy: -134.185800 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -529.322387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.042591 (E_RNA) where: Base-Base interactions energy: -384.592 where: short stacking energy: -145.958 Base-Backbone interact. energy: -0.212 local terms energy: -145.238821 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -523.017897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.017897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.236325 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.002 local terms energy: -141.679133 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -477.175480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.175480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.543690 (E_RNA) where: Base-Base interactions energy: -351.103 where: short stacking energy: -128.801 Base-Backbone interact. energy: 0.390 local terms energy: -131.831358 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -40.024 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: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -591.525354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.525354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744744 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.001 local terms energy: -160.624692 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -571.365900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.365900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.760359 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.143 local terms energy: -156.960087 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -571.080250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221134 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.001 local terms energy: -161.992892 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.168 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: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -565.382501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.382501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602090 (E_RNA) where: Base-Base interactions energy: -408.648 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.156 local terms energy: -156.798230 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -554.999196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436660 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.475 local terms energy: -164.450305 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -543.499342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.499342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.024639 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.003 local terms energy: -140.600892 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -48.449 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: 470 Temperature: 1.200000 Total energy: -530.233756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.233756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.521213 (E_RNA) where: Base-Base interactions energy: -388.915 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.307 local terms energy: -141.298544 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -47.906 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: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -528.478502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.478502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.646446 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.026 local terms energy: -141.125828 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -474.785769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.785769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.854833 (E_RNA) where: Base-Base interactions energy: -364.479 where: short stacking energy: -135.353 Base-Backbone interact. energy: 0.963 local terms energy: -116.338511 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -36.048 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: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -504.442416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.442416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.167686 (E_RNA) where: Base-Base interactions energy: -374.053 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.163 local terms energy: -131.242705 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -587.634509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.634509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975062 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.000 local terms energy: -165.807864 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -572.617531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.617531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.795095 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.001 local terms energy: -152.617191 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -563.210020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.474320 (E_RNA) where: Base-Base interactions energy: -402.650 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.005 local terms energy: -160.820075 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -555.329470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.329470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.498737 (E_RNA) where: Base-Base interactions energy: -401.392 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.019 local terms energy: -154.088088 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -548.116750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.116750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.253128 (E_RNA) where: Base-Base interactions energy: -404.078 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.003 local terms energy: -144.171938 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -546.305396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.305396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.682211 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.003 local terms energy: -149.757467 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -558.304088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.304088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932148 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.576 local terms energy: -150.302649 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -486.192562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.192562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.340801 (E_RNA) where: Base-Base interactions energy: -354.260 where: short stacking energy: -124.346 Base-Backbone interact. energy: 2.137 local terms energy: -136.217209 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -508.867367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.867367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.434970 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.342 local terms energy: -133.047176 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -510.966070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.966070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.949318 (E_RNA) where: Base-Base interactions energy: -386.882 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.014 local terms energy: -127.453432 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -586.582845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.582845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978450 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.004 local terms energy: -173.256428 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -52.886 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: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -580.100341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.100341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.532586 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.000 local terms energy: -161.615910 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -569.872704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374492 (E_RNA) where: Base-Base interactions energy: -417.679 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.403 local terms energy: -152.292301 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -555.797874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.797874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.436762 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.002 local terms energy: -154.524177 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -558.798054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.798054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610898 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.001 local terms energy: -152.771894 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -540.646862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.646862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.257802 (E_RNA) where: Base-Base interactions energy: -401.735 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.005 local terms energy: -139.517824 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.087 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: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -556.652154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.652154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887965 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.206 local terms energy: -154.154504 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -513.554889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.391488 (E_RNA) where: Base-Base interactions energy: -384.735 where: short stacking energy: -139.612 Base-Backbone interact. energy: 3.001 local terms energy: -132.656795 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -41.094 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: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -515.609367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.609367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.053705 (E_RNA) where: Base-Base interactions energy: -390.330 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.007 local terms energy: -128.545552 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.828 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -500.608827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.608827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.317159 (E_RNA) where: Base-Base interactions energy: -379.605 where: short stacking energy: -142.352 Base-Backbone interact. energy: -0.044 local terms energy: -122.355680 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -581.550620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789643 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.001 local terms energy: -166.405819 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -572.755622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989144 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.003 local terms energy: -154.293216 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -576.921926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.067418 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.239 local terms energy: -159.683395 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -563.879288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.879288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.059433 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.001 local terms energy: -151.377406 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -544.782767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.782767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010639 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.002 local terms energy: -142.063706 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -553.453827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.453827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.945230 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.414 local terms energy: -154.466776 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -541.200237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.200237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.795439 (E_RNA) where: Base-Base interactions energy: -386.493 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.169 local terms energy: -155.132833 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.778 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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -533.509028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.509028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.998212 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.001 local terms energy: -140.896296 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -44.981 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: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -515.648445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.648445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.540077 (E_RNA) where: Base-Base interactions energy: -388.911 where: short stacking energy: -141.713 Base-Backbone interact. energy: 0.825 local terms energy: -128.454111 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -40.198 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -522.720169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.720169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.713472 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.023 local terms energy: -143.890564 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -586.521202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.521202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.857714 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.172 local terms energy: -159.865149 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -588.263232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.263232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.646435 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.001 local terms energy: -163.706115 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.906 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: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -572.345694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.345694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.897950 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.001 local terms energy: -161.114788 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -51.130 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: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -564.453431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.453431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.882884 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.576 local terms energy: -146.943725 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -568.736246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.736246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.869214 (E_RNA) where: Base-Base interactions energy: -398.819 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.000 local terms energy: -170.049440 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -51.483 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: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -542.266602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.266602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.102279 (E_RNA) where: Base-Base interactions energy: -388.791 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.027 local terms energy: -154.283979 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -523.950176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.950176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.801875 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -146.841 Base-Backbone interact. energy: -0.252 local terms energy: -135.471992 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -48.723 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: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -535.049797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.049797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.769505 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -143.121 Base-Backbone interact. energy: -0.005 local terms energy: -147.479054 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -525.480356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.480356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.275370 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -147.865 Base-Backbone interact. energy: 0.685 local terms energy: -139.505332 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -504.824125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.824125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.290119 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -140.837 Base-Backbone interact. energy: 2.573 local terms energy: -132.804747 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -577.674935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.674935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.042270 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.001 local terms energy: -157.592875 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.772 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: 475 Temperature: 0.950000 Total energy: -575.725742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.725742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137563 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.001 local terms energy: -158.327500 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -570.636532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.636532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.957608 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.001 local terms energy: -147.342498 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -569.976906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.327783 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.002 local terms energy: -164.175729 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -560.114216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509924 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.001 local terms energy: -157.722588 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -540.077406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.077406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.936464 (E_RNA) where: Base-Base interactions energy: -395.810 where: short stacking energy: -148.431 Base-Backbone interact. energy: -0.001 local terms energy: -145.125429 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -47.454 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: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -543.855761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.855761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.252398 (E_RNA) where: Base-Base interactions energy: -397.033 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.391 local terms energy: -146.828485 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -51.596 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -532.708081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.708081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.161816 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -148.462 Base-Backbone interact. energy: -0.000 local terms energy: -140.421845 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -533.802745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.802745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.479926 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.012 local terms energy: -140.192855 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -49.300 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: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -475.731348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.731348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.869702 (E_RNA) where: Base-Base interactions energy: -359.857 where: short stacking energy: -133.099 Base-Backbone interact. energy: 3.247 local terms energy: -120.259857 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -586.339704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.339704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.413898 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.013 local terms energy: -163.925867 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -574.578374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.879991 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.004 local terms energy: -159.110743 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.248 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: 476 Temperature: 1.000000 Total energy: -566.694401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945529 (E_RNA) where: Base-Base interactions energy: -414.866 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.001 local terms energy: -152.078873 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -50.043 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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -561.038644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.038644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.598430 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.002 local terms energy: -159.698059 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -51.111 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -545.513530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.513530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.723903 (E_RNA) where: Base-Base interactions energy: -402.638 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.003 local terms energy: -143.083360 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -47.173 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: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -552.704476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.704476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417378 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.005 local terms energy: -157.588072 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.242 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: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -543.392203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.392203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023372 (E_RNA) where: Base-Base interactions energy: -393.248 where: short stacking energy: -148.016 Base-Backbone interact. energy: -0.003 local terms energy: -150.771485 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -48.850 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -533.346340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.346340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965197 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.003 local terms energy: -143.280765 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -541.538433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.538433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.035186 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.000 local terms energy: -147.221901 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.497 (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: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -474.577858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.577858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.893353 (E_RNA) where: Base-Base interactions energy: -359.946 where: short stacking energy: -134.355 Base-Backbone interact. energy: 0.566 local terms energy: -115.514026 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -583.781029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.781029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.025394 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.001 local terms energy: -165.337512 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -51.516 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: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -587.364503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541857 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.001 local terms energy: -172.519637 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -564.082019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.082019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789653 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.006 local terms energy: -149.004091 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -555.447141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.447141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.801635 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.004 local terms energy: -144.956908 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -561.243588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.243588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827533 (E_RNA) where: Base-Base interactions energy: -402.242 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.282 local terms energy: -159.303722 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.638 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: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -547.515543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.515543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.144347 (E_RNA) where: Base-Base interactions energy: -394.669 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.007 local terms energy: -153.468957 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -49.262 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -544.599660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.599660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.140320 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.001 local terms energy: -145.704641 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -539.134925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.134925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.062258 (E_RNA) where: Base-Base interactions energy: -392.781 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.048 local terms energy: -150.257729 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -528.073901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.073901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.447497 (E_RNA) where: Base-Base interactions energy: -382.809 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.002 local terms energy: -146.901185 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -488.793174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.793174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.711750 (E_RNA) where: Base-Base interactions energy: -361.191 where: short stacking energy: -132.369 Base-Backbone interact. energy: 0.615 local terms energy: -129.135522 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -594.436333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.954929 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.028 local terms energy: -177.083765 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -581.877028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985137 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.001 local terms energy: -161.438588 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -50.543 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: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -563.928051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.928051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.079038 (E_RNA) where: Base-Base interactions energy: -408.009 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.003 local terms energy: -156.067026 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -558.255967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371218 (E_RNA) where: Base-Base interactions energy: -406.724 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.343 local terms energy: -151.304309 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -552.439738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.439738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.609330 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.002 local terms energy: -143.505011 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -550.983410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.983410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169255 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.094 local terms energy: -144.877934 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -50.810 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: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -555.529065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.832511 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.015 local terms energy: -151.907272 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -527.350521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.350521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.579824 (E_RNA) where: Base-Base interactions energy: -392.587 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.043 local terms energy: -136.030948 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -518.734272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.734272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.518431 (E_RNA) where: Base-Base interactions energy: -377.605 where: short stacking energy: -138.608 Base-Backbone interact. energy: 0.333 local terms energy: -144.594154 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -509.880170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.880170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.595466 (E_RNA) where: Base-Base interactions energy: -385.078 where: short stacking energy: -143.449 Base-Backbone interact. energy: 2.300 local terms energy: -127.818135 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -582.890097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.890097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188752 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.123 local terms energy: -166.492541 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.720 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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -577.370201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.370201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.615430 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.123 local terms energy: -153.253507 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -576.012021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.012021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166750 (E_RNA) where: Base-Base interactions energy: -410.644 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.002 local terms energy: -165.520085 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -563.115226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359207 (E_RNA) where: Base-Base interactions energy: -405.850 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.042 local terms energy: -157.466884 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -546.691630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.691630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.946829 (E_RNA) where: Base-Base interactions energy: -400.105 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.005 local terms energy: -146.837221 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -557.002725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.002725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618301 (E_RNA) where: Base-Base interactions energy: -404.501 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.008 local terms energy: -153.109359 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -545.164716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.164716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.500208 (E_RNA) where: Base-Base interactions energy: -397.746 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.003 local terms energy: -147.750800 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -534.972208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.972208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.064036 (E_RNA) where: Base-Base interactions energy: -394.836 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.255 local terms energy: -142.242348 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -517.872437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.872437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.593280 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.307 local terms energy: -134.910202 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -490.425169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.425169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.770306 (E_RNA) where: Base-Base interactions energy: -359.540 where: short stacking energy: -129.915 Base-Backbone interact. energy: -1.509 local terms energy: -131.721780 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -574.205390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.205390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348241 (E_RNA) where: Base-Base interactions energy: -418.923 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.001 local terms energy: -155.424155 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -583.047093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302342 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.212 local terms energy: -156.010188 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -564.656483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.786040 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -155.404 Base-Backbone interact. energy: 2.021 local terms energy: -157.082865 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.325 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -560.282126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.282126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.765441 (E_RNA) where: Base-Base interactions energy: -412.918 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.000 local terms energy: -147.847223 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -559.326447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.326447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.739926 (E_RNA) where: Base-Base interactions energy: -409.936 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.568 local terms energy: -149.235736 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -51.326 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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -538.983450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.983450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.351549 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.002 local terms energy: -140.134019 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -47.075 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: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -552.342453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.342453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.146916 (E_RNA) where: Base-Base interactions energy: -403.431 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.585 local terms energy: -149.130641 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -538.398761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.398761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.655011 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.005 local terms energy: -138.889907 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -499.734404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.734404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348563 (E_RNA) where: Base-Base interactions energy: -369.903 where: short stacking energy: -139.153 Base-Backbone interact. energy: -1.152 local terms energy: -129.294306 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -503.175123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.175123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.245581 (E_RNA) where: Base-Base interactions energy: -381.712 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.064 local terms energy: -122.469808 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -590.766237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.766237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.962161 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.004 local terms energy: -165.732641 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -572.560025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814219 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.247 local terms energy: -160.655337 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -574.190320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.416916 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.001 local terms energy: -153.906244 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -560.926331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.926331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232638 (E_RNA) where: Base-Base interactions energy: -404.709 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.028 local terms energy: -156.495911 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.161 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -547.899614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.899614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631485 (E_RNA) where: Base-Base interactions energy: -405.390 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.007 local terms energy: -143.234153 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -541.346320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.346320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.820737 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.006 local terms energy: -145.794879 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -530.695281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.695281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.168999 (E_RNA) where: Base-Base interactions energy: -385.232 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.002 local terms energy: -145.934432 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -501.290229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.290229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.935067 (E_RNA) where: Base-Base interactions energy: -376.938 where: short stacking energy: -137.495 Base-Backbone interact. energy: 2.182 local terms energy: -127.178874 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -527.712164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.712164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112527 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.057 local terms energy: -134.795958 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -5.459 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -505.883126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.883126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.268966 (E_RNA) where: Base-Base interactions energy: -387.767 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.013 local terms energy: -118.488886 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -44.370 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -578.290605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.858108 (E_RNA) where: Base-Base interactions energy: -409.706 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.591 local terms energy: -168.561338 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -585.719563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.719563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.858856 (E_RNA) where: Base-Base interactions energy: -424.613 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.001 local terms energy: -161.245420 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -565.094418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.094418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.661805 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.005 local terms energy: -147.215107 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -49.471 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -557.047195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.047195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632413 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.004 local terms energy: -155.552360 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.666 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: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -550.311350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.311350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660816 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.012 local terms energy: -142.666320 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -552.952351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.952351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.251421 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.001 local terms energy: -153.861393 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -523.335677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.335677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.967483 (E_RNA) where: Base-Base interactions energy: -388.110 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.004 local terms energy: -135.853903 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -45.963 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -497.377592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.377592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.407664 (E_RNA) where: Base-Base interactions energy: -364.910 where: short stacking energy: -132.868 Base-Backbone interact. energy: 3.625 local terms energy: -138.122244 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -514.485035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.485035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.494917 (E_RNA) where: Base-Base interactions energy: -372.479 where: short stacking energy: -140.557 Base-Backbone interact. energy: -1.225 local terms energy: -142.261054 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -518.023615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.023615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.555622 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -146.827 Base-Backbone interact. energy: 2.121 local terms energy: -133.503100 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)