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_550-8f4cb65e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_550-8f4cb65e/inputs/seq.fa: 2 curr_seq: _UUUUGGCAGAAAUGGGGUCUU_ curr_seq: _AAGACCCCAUUUCUGCCAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUGGCAGAAAUGGGGUCUU chainId: B, chainSeq: AAGACCCCAUUUCUGCCAAAA 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_550-8f4cb65e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_550-8f4cb65e/inputs/seq.fa: 2 curr_seq: _UUUUGGCAGAAAUGGGGUCUU_ curr_seq: _AAGACCCCAUUUCUGCCAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUGGCAGAAAUGGGGUCUU chainId: B, chainSeq: AAGACCCCAUUUCUGCCAAAA 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_550-8f4cb65e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_550-8f4cb65e/inputs/seq.fa: 2 curr_seq: _UUUUGGCAGAAAUGGGGUCUU_ curr_seq: _AAGACCCCAUUUCUGCCAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUGGCAGAAAUGGGGUCUU chainId: B, chainSeq: AAGACCCCAUUUCUGCCAAAA 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_550-8f4cb65e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_550-8f4cb65e/inputs/seq.fa: 2 curr_seq: _UUUUGGCAGAAAUGGGGUCUU_ curr_seq: _AAGACCCCAUUUCUGCCAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUGGCAGAAAUGGGGUCUU chainId: B, chainSeq: AAGACCCCAUUUCUGCCAAAA 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_550-8f4cb65e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_550-8f4cb65e/inputs/seq.fa: 2 curr_seq: _UUUUGGCAGAAAUGGGGUCUU_ curr_seq: _AAGACCCCAUUUCUGCCAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUGGCAGAAAUGGGGUCUU chainId: B, chainSeq: AAGACCCCAUUUCUGCCAAAA 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_550-8f4cb65e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_550-8f4cb65e/inputs/seq.fa: 2 curr_seq: _UUUUGGCAGAAAUGGGGUCUU_ curr_seq: _AAGACCCCAUUUCUGCCAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUGGCAGAAAUGGGGUCUU chainId: B, chainSeq: AAGACCCCAUUUCUGCCAAAA 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_550-8f4cb65e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_550-8f4cb65e/inputs/seq.fa: 2 curr_seq: _UUUUGGCAGAAAUGGGGUCUU_ curr_seq: _AAGACCCCAUUUCUGCCAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUGGCAGAAAUGGGGUCUU chainId: B, chainSeq: AAGACCCCAUUUCUGCCAAAA 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_550-8f4cb65e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_550-8f4cb65e/inputs/seq.fa: 2 curr_seq: _UUUUGGCAGAAAUGGGGUCUU_ curr_seq: _AAGACCCCAUUUCUGCCAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUGGCAGAAAUGGGGUCUU chainId: B, chainSeq: AAGACCCCAUUUCUGCCAAAA 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_550-8f4cb65e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_550-8f4cb65e/inputs/seq.fa: 2 curr_seq: _UUUUGGCAGAAAUGGGGUCUU_ curr_seq: _AAGACCCCAUUUCUGCCAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUGGCAGAAAUGGGGUCUU chainId: B, chainSeq: AAGACCCCAUUUCUGCCAAAA 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_550-8f4cb65e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_550-8f4cb65e/inputs/seq.fa: 2 curr_seq: _UUUUGGCAGAAAUGGGGUCUU_ curr_seq: _AAGACCCCAUUUCUGCCAAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUUGGCAGAAAUGGGGUCUU chainId: B, chainSeq: AAGACCCCAUUUCUGCCAAAA 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: 651.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090646 (E_RNA) where: Base-Base interactions energy: -3.552 where: short stacking energy: -3.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090646 (E_RNA) where: Base-Base interactions energy: -3.552 where: short stacking energy: -3.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.731 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090646 (E_RNA) where: Base-Base interactions energy: -3.552 where: short stacking energy: -3.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090646 (E_RNA) where: Base-Base interactions energy: -3.552 where: short stacking energy: -3.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090646 (E_RNA) where: Base-Base interactions energy: -3.552 where: short stacking energy: -3.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090646 (E_RNA) where: Base-Base interactions energy: -3.552 where: short stacking energy: -3.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090646 (E_RNA) where: Base-Base interactions energy: -3.552 where: short stacking energy: -3.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090646 (E_RNA) where: Base-Base interactions energy: -3.552 where: short stacking energy: -3.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090646 (E_RNA) where: Base-Base interactions energy: -3.552 where: short stacking energy: -3.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.731 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.999700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.999700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090646 (E_RNA) where: Base-Base interactions energy: -3.552 where: short stacking energy: -3.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -381.050302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.050302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.277792 (E_RNA) where: Base-Base interactions energy: -270.368 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.163 local terms energy: -121.370144 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 10.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -335.355558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.355558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.098239 (E_RNA) where: Base-Base interactions energy: -245.914 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.178 local terms energy: -100.005982 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -2.252 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 10.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -353.950767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.950767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.664226 (E_RNA) where: Base-Base interactions energy: -270.078 where: short stacking energy: -95.067 Base-Backbone interact. energy: -0.237 local terms energy: -91.411317 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -382.010724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.010724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.742410 (E_RNA) where: Base-Base interactions energy: -279.240 where: short stacking energy: -105.121 Base-Backbone interact. energy: -0.192 local terms energy: -115.503992 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -314.863014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.863014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.812722 (E_RNA) where: Base-Base interactions energy: -239.328 where: short stacking energy: -68.855 Base-Backbone interact. energy: 0.296 local terms energy: -90.780754 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 14.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -377.102564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.102564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.996040 (E_RNA) where: Base-Base interactions energy: -279.663 where: short stacking energy: -98.653 Base-Backbone interact. energy: -0.072 local terms energy: -102.261006 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -321.493946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.493946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.640887 (E_RNA) where: Base-Base interactions energy: -233.610 where: short stacking energy: -71.011 Base-Backbone interact. energy: -0.438 local terms energy: -100.759599 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 12.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -268.943309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.943309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.544750 (E_RNA) where: Base-Base interactions energy: -190.477 where: short stacking energy: -62.110 Base-Backbone interact. energy: -0.553 local terms energy: -92.685640 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 13.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -338.496802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.496802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.022398 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -101.748 Base-Backbone interact. energy: 1.257 local terms energy: -93.962053 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 11.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -265.137518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.137518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.007707 (E_RNA) where: Base-Base interactions energy: -205.077 where: short stacking energy: -57.780 Base-Backbone interact. energy: -0.565 local terms energy: -73.166357 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 12.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -411.351893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.351893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.144999 (E_RNA) where: Base-Base interactions energy: -295.791 where: short stacking energy: -107.773 Base-Backbone interact. energy: -0.415 local terms energy: -125.939665 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 10.793 (S_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: 3 Temperature: 0.950000 Total energy: -385.799318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.799318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.364400 (E_RNA) where: Base-Base interactions energy: -293.963 where: short stacking energy: -95.875 Base-Backbone interact. energy: -0.340 local terms energy: -106.250492 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 14.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -389.584948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.982663 (E_RNA) where: Base-Base interactions energy: -283.350 where: short stacking energy: -84.412 Base-Backbone interact. energy: -0.029 local terms energy: -114.101917 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -408.391286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.391286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.831922 (E_RNA) where: Base-Base interactions energy: -297.161 where: short stacking energy: -107.447 Base-Backbone interact. energy: 0.351 local terms energy: -121.781632 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -306.533327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.533327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.027767 (E_RNA) where: Base-Base interactions energy: -220.359 where: short stacking energy: -70.621 Base-Backbone interact. energy: -0.331 local terms energy: -101.629781 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -14.935 Dist. restrs. and SS energy: 14.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -450.548641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.548641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.406730 (E_RNA) where: Base-Base interactions energy: -340.055 where: short stacking energy: -125.572 Base-Backbone interact. energy: -0.211 local terms energy: -114.140733 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -366.449753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.449753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.593098 (E_RNA) where: Base-Base interactions energy: -272.377 where: short stacking energy: -82.548 Base-Backbone interact. energy: 0.035 local terms energy: -103.251065 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -418.586847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.586847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.928829 (E_RNA) where: Base-Base interactions energy: -311.837 where: short stacking energy: -110.653 Base-Backbone interact. energy: -0.197 local terms energy: -113.894989 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -265.293599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.293599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.415492 (E_RNA) where: Base-Base interactions energy: -193.180 where: short stacking energy: -70.478 Base-Backbone interact. energy: -0.353 local terms energy: -84.882572 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 13.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -348.205641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.205641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.889811 (E_RNA) where: Base-Base interactions energy: -270.257 where: short stacking energy: -86.538 Base-Backbone interact. energy: -1.020 local terms energy: -88.612551 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 11.684 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -428.404777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.404777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.958422 (E_RNA) where: Base-Base interactions energy: -315.090 where: short stacking energy: -100.285 Base-Backbone interact. energy: -1.304 local terms energy: -123.419892 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -411.080319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.080319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.858761 (E_RNA) where: Base-Base interactions energy: -291.587 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.606 local terms energy: -128.665860 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 9.778 (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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -390.888951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.888951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.632760 (E_RNA) where: Base-Base interactions energy: -285.137 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.480 local terms energy: -113.629512 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -404.127122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.127122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.027758 (E_RNA) where: Base-Base interactions energy: -308.762 where: short stacking energy: -102.924 Base-Backbone interact. energy: -0.197 local terms energy: -103.515378 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -470.796234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.796234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.556696 (E_RNA) where: Base-Base interactions energy: -353.401 where: short stacking energy: -129.085 Base-Backbone interact. energy: -0.299 local terms energy: -122.856837 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -38.369 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -331.631320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.631320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.408293 (E_RNA) where: Base-Base interactions energy: -245.485 where: short stacking energy: -87.123 Base-Backbone interact. energy: -0.220 local terms energy: -102.133787 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 15.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -456.389156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.389156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.841631 (E_RNA) where: Base-Base interactions energy: -342.632 where: short stacking energy: -131.247 Base-Backbone interact. energy: -0.365 local terms energy: -123.844166 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 10.452 (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: 4 Temperature: 1.250000 Total energy: -424.424098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.424098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.546622 (E_RNA) where: Base-Base interactions energy: -314.634 where: short stacking energy: -119.951 Base-Backbone interact. energy: -0.337 local terms energy: -125.259053 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 13.123 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -389.612420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.612420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.157533 (E_RNA) where: Base-Base interactions energy: -286.329 where: short stacking energy: -101.917 Base-Backbone interact. energy: -0.139 local terms energy: -110.734644 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -293.863956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.863956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.607581 (E_RNA) where: Base-Base interactions energy: -224.314 where: short stacking energy: -88.934 Base-Backbone interact. energy: 5.290 local terms energy: -92.583388 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 17.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -442.574863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.574863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.417282 (E_RNA) where: Base-Base interactions energy: -339.761 where: short stacking energy: -117.218 Base-Backbone interact. energy: -1.167 local terms energy: -112.488493 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 10.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -433.328276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.328276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.549886 (E_RNA) where: Base-Base interactions energy: -318.633 where: short stacking energy: -106.655 Base-Backbone interact. energy: -1.583 local terms energy: -120.470884 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -415.750699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.750699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.109175 (E_RNA) where: Base-Base interactions energy: -310.818 where: short stacking energy: -84.715 Base-Backbone interact. energy: -0.045 local terms energy: -108.391411 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -492.603729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.603729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.599428 (E_RNA) where: Base-Base interactions energy: -356.958 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.008 local terms energy: -140.633251 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -34.598 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: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -402.683100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.683100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.972436 (E_RNA) where: Base-Base interactions energy: -299.387 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.166 local terms energy: -113.650368 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -459.092104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.092104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.855515 (E_RNA) where: Base-Base interactions energy: -336.266 where: short stacking energy: -128.175 Base-Backbone interact. energy: -0.387 local terms energy: -132.202314 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -329.631118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.631118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.327191 (E_RNA) where: Base-Base interactions energy: -265.195 where: short stacking energy: -95.513 Base-Backbone interact. energy: -0.476 local terms energy: -83.772234 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 19.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -440.089087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.089087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.661708 (E_RNA) where: Base-Base interactions energy: -323.261 where: short stacking energy: -126.304 Base-Backbone interact. energy: 0.181 local terms energy: -126.581489 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 9.573 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -414.552268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.552268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.421227 (E_RNA) where: Base-Base interactions energy: -313.077 where: short stacking energy: -128.827 Base-Backbone interact. energy: 1.600 local terms energy: -115.943502 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -327.220488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.220488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.434370 (E_RNA) where: Base-Base interactions energy: -249.335 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.962 local terms energy: -89.199324 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 11.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -452.877371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.877371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.991042 (E_RNA) where: Base-Base interactions energy: -340.052 where: short stacking energy: -111.606 Base-Backbone interact. energy: -0.988 local terms energy: -120.825524 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -434.355290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.355290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.855837 (E_RNA) where: Base-Base interactions energy: -320.690 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.439 local terms energy: -123.266290 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 9.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -508.308667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.308667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.485187 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -144.351 Base-Backbone interact. energy: -1.150 local terms energy: -134.909045 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 8.177 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -416.162622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.162622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.511692 (E_RNA) where: Base-Base interactions energy: -298.741 where: short stacking energy: -90.502 Base-Backbone interact. energy: 0.050 local terms energy: -123.821027 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -483.662230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.662230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.581027 (E_RNA) where: Base-Base interactions energy: -358.107 where: short stacking energy: -126.480 Base-Backbone interact. energy: -0.314 local terms energy: -130.160045 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 4.919 (S_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: 6 Temperature: 1.150000 Total energy: -394.051695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.051695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.688752 (E_RNA) where: Base-Base interactions energy: -303.211 where: short stacking energy: -103.847 Base-Backbone interact. energy: 0.578 local terms energy: -100.055318 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -441.370745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.370745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.275923 (E_RNA) where: Base-Base interactions energy: -327.973 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.819 local terms energy: -125.483843 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 12.905 (S_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: 6 Temperature: 1.250000 Total energy: -329.221326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.221326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.291899 (E_RNA) where: Base-Base interactions energy: -232.482 where: short stacking energy: -88.727 Base-Backbone interact. energy: 0.712 local terms energy: -111.662219 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 12.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -439.889672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.889672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.633422 (E_RNA) where: Base-Base interactions energy: -326.698 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.127 local terms energy: -118.809031 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 5.744 (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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -334.473403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.473403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.311528 (E_RNA) where: Base-Base interactions energy: -254.324 where: short stacking energy: -81.198 Base-Backbone interact. energy: 0.392 local terms energy: -94.297406 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 12.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -473.206079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.206079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.538237 (E_RNA) where: Base-Base interactions energy: -368.075 where: short stacking energy: -131.438 Base-Backbone interact. energy: -1.256 local terms energy: -111.206464 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -521.760704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.760704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.783956 (E_RNA) where: Base-Base interactions energy: -378.100 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.883 local terms energy: -153.800886 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -433.194471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.194471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.347546 (E_RNA) where: Base-Base interactions energy: -311.751 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.376 local terms energy: -131.265105 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -480.231710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.231710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.137800 (E_RNA) where: Base-Base interactions energy: -354.400 where: short stacking energy: -123.549 Base-Backbone interact. energy: 0.473 local terms energy: -129.210999 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -392.358535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.358535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.554477 (E_RNA) where: Base-Base interactions energy: -283.903 where: short stacking energy: -94.701 Base-Backbone interact. energy: 0.922 local terms energy: -118.573742 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -482.728307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.728307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.684688 (E_RNA) where: Base-Base interactions energy: -357.953 where: short stacking energy: -135.807 Base-Backbone interact. energy: -0.290 local terms energy: -133.441544 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 8.956 (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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -402.842396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.842396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.615118 (E_RNA) where: Base-Base interactions energy: -290.196 where: short stacking energy: -117.432 Base-Backbone interact. energy: -0.579 local terms energy: -123.839897 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -474.831203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.831203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.276706 (E_RNA) where: Base-Base interactions energy: -362.827 where: short stacking energy: -124.445 Base-Backbone interact. energy: 2.737 local terms energy: -118.186759 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -415.067835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.067835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.690397 (E_RNA) where: Base-Base interactions energy: -319.903 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.090 local terms energy: -100.697489 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -376.138888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.138888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.373242 (E_RNA) where: Base-Base interactions energy: -275.850 where: short stacking energy: -93.279 Base-Backbone interact. energy: -0.103 local terms energy: -111.420821 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 11.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -521.879962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.879962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.202355 (E_RNA) where: Base-Base interactions energy: -382.837 where: short stacking energy: -144.582 Base-Backbone interact. energy: 0.425 local terms energy: -146.790705 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -479.998118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.998118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.943772 (E_RNA) where: Base-Base interactions energy: -350.989 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.318 local terms energy: -131.772736 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -492.969108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.969108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.570504 (E_RNA) where: Base-Base interactions energy: -363.317 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.896 local terms energy: -136.357475 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -432.898445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.898445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.192040 (E_RNA) where: Base-Base interactions energy: -320.891 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.595 local terms energy: -118.706047 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -513.882958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.882958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.595604 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.241 local terms energy: -142.498422 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -421.225946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.225946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.716201 (E_RNA) where: Base-Base interactions energy: -314.281 where: short stacking energy: -111.467 Base-Backbone interact. energy: -0.543 local terms energy: -120.891458 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 14.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -486.239046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.239046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.644325 (E_RNA) where: Base-Base interactions energy: -362.164 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.020 local terms energy: -129.461134 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -366.658404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.658404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.555507 (E_RNA) where: Base-Base interactions energy: -280.379 where: short stacking energy: -87.028 Base-Backbone interact. energy: -0.898 local terms energy: -93.279197 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -431.063044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.063044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.195015 (E_RNA) where: Base-Base interactions energy: -325.814 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.612 local terms energy: -109.914726 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -387.268994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.268994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.035157 (E_RNA) where: Base-Base interactions energy: -294.588 where: short stacking energy: -111.840 Base-Backbone interact. energy: 0.849 local terms energy: -114.296083 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 20.766 (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: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -535.795362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481026 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.442 local terms energy: -145.047322 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -502.067903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.067903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.875901 (E_RNA) where: Base-Base interactions energy: -378.734 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.306 local terms energy: -129.835848 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 6.808 (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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -490.862380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.862380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.291637 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -128.562 Base-Backbone interact. energy: -0.963 local terms energy: -119.885637 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 6.429 (S_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: 9 Temperature: 1.050000 Total energy: -534.787672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.787672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.873630 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -139.895 Base-Backbone interact. energy: -1.139 local terms energy: -147.146275 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -415.588975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.588975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.824363 (E_RNA) where: Base-Base interactions energy: -313.291 where: short stacking energy: -118.925 Base-Backbone interact. energy: 3.243 local terms energy: -112.776387 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -493.143666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.143666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.521643 (E_RNA) where: Base-Base interactions energy: -369.319 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.006 local terms energy: -127.196787 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -416.587875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.587875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.272755 (E_RNA) where: Base-Base interactions energy: -314.968 where: short stacking energy: -102.019 Base-Backbone interact. energy: -0.205 local terms energy: -105.098839 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -451.531622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.531622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.274751 (E_RNA) where: Base-Base interactions energy: -332.168 where: short stacking energy: -126.661 Base-Backbone interact. energy: -0.331 local terms energy: -125.775817 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -454.177939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.177939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.080375 (E_RNA) where: Base-Base interactions energy: -340.358 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.715 local terms energy: -120.007591 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 6.902 (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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -408.338587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.338587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.105395 (E_RNA) where: Base-Base interactions energy: -303.220 where: short stacking energy: -112.348 Base-Backbone interact. energy: -1.976 local terms energy: -113.909672 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -529.297968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.297968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.464952 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -143.953 Base-Backbone interact. energy: -1.519 local terms energy: -144.687950 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -515.013652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.013652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.171189 (E_RNA) where: Base-Base interactions energy: -381.933 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.400 local terms energy: -139.838153 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 7.158 (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: 10 Temperature: 1.000000 Total energy: -522.813399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.813399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.509177 (E_RNA) where: Base-Base interactions energy: -391.095 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.413 local terms energy: -136.001584 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -519.925462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.925462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.519305 (E_RNA) where: Base-Base interactions energy: -387.886 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.536 local terms energy: -132.500037 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.520835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.520835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.788569 (E_RNA) where: Base-Base interactions energy: -364.444 where: short stacking energy: -132.023 Base-Backbone interact. energy: -0.082 local terms energy: -146.262736 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -435.648410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.648410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.544072 (E_RNA) where: Base-Base interactions energy: -318.538 where: short stacking energy: -117.054 Base-Backbone interact. energy: -1.188 local terms energy: -124.063091 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -444.481628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.481628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.794879 (E_RNA) where: Base-Base interactions energy: -333.752 where: short stacking energy: -133.303 Base-Backbone interact. energy: 0.737 local terms energy: -124.780040 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 13.313 (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: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -450.196449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.196449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.173940 (E_RNA) where: Base-Base interactions energy: -335.872 where: short stacking energy: -122.729 Base-Backbone interact. energy: -0.010 local terms energy: -119.292485 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -449.003476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.003476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.074873 (E_RNA) where: Base-Base interactions energy: -339.681 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.487 local terms energy: -115.906964 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -416.638599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.638599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.349649 (E_RNA) where: Base-Base interactions energy: -313.020 where: short stacking energy: -120.391 Base-Backbone interact. energy: -1.361 local terms energy: -106.969192 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 4.711 (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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -533.010953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.010953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.011340 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.081 local terms energy: -152.366417 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 6.000 (S_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: 11 Temperature: 0.950000 Total energy: -527.203727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.203727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.444796 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.222 local terms energy: -137.164118 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -506.003543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.003543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634493 (E_RNA) where: Base-Base interactions energy: -372.007 where: short stacking energy: -137.975 Base-Backbone interact. energy: -1.571 local terms energy: -143.056827 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -533.499028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.499028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.997583 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.002 local terms energy: -149.813304 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -536.257118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.257118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.919000 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.600 local terms energy: -142.998937 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.662 (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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -470.139359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.139359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.888714 (E_RNA) where: Base-Base interactions energy: -346.193 where: short stacking energy: -112.656 Base-Backbone interact. energy: -0.171 local terms energy: -127.389820 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 2.749 (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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -422.890542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.890542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.185389 (E_RNA) where: Base-Base interactions energy: -321.529 where: short stacking energy: -116.386 Base-Backbone interact. energy: -0.254 local terms energy: -110.402625 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -455.896301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.896301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.535435 (E_RNA) where: Base-Base interactions energy: -341.717 where: short stacking energy: -131.804 Base-Backbone interact. energy: 1.534 local terms energy: -123.352748 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -440.758017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.758017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.500405 (E_RNA) where: Base-Base interactions energy: -334.388 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.145 local terms energy: -121.966685 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 15.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -448.248669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.248669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.320175 (E_RNA) where: Base-Base interactions energy: -335.993 where: short stacking energy: -124.697 Base-Backbone interact. energy: -0.988 local terms energy: -115.338934 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -535.307973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.307973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.341699 (E_RNA) where: Base-Base interactions energy: -390.849 where: short stacking energy: -145.288 Base-Backbone interact. energy: -1.105 local terms energy: -149.388106 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -527.756578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.756578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.980208 (E_RNA) where: Base-Base interactions energy: -379.646 where: short stacking energy: -138.380 Base-Backbone interact. energy: -0.220 local terms energy: -152.113964 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -550.005766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.005766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.319796 (E_RNA) where: Base-Base interactions energy: -400.217 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.030 local terms energy: -152.072487 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -42.936 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: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -494.738346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.738346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.964930 (E_RNA) where: Base-Base interactions energy: -366.354 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.394 local terms energy: -134.216378 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 6.227 (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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -539.236413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.111550 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.296 local terms energy: -133.897797 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -472.835738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.835738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.420954 (E_RNA) where: Base-Base interactions energy: -358.873 where: short stacking energy: -130.495 Base-Backbone interact. energy: -0.118 local terms energy: -124.430122 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 10.585 (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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -467.697521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.697521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.057062 (E_RNA) where: Base-Base interactions energy: -340.956 where: short stacking energy: -135.550 Base-Backbone interact. energy: -0.190 local terms energy: -134.910584 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 8.360 (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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -424.335715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.335715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.755972 (E_RNA) where: Base-Base interactions energy: -307.525 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.194 local terms energy: -129.037564 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 12.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -463.721569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.721569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.289406 (E_RNA) where: Base-Base interactions energy: -344.899 where: short stacking energy: -128.844 Base-Backbone interact. energy: -0.020 local terms energy: -122.369722 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 3.568 (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: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -433.879443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.879443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.253606 (E_RNA) where: Base-Base interactions energy: -324.913 where: short stacking energy: -110.846 Base-Backbone interact. energy: 0.112 local terms energy: -118.452929 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 9.374 (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: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -546.550000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.550000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.406393 (E_RNA) where: Base-Base interactions energy: -395.011 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.266 local terms energy: -153.128931 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -546.445006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.445006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.053688 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.063 local terms energy: -140.875301 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -42.234 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: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -528.721412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.721412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.257601 (E_RNA) where: Base-Base interactions energy: -395.030 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.257 local terms energy: -138.970258 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 5.536 (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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -546.099829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.099829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780542 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.153 local terms energy: -138.193964 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -488.261213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.261213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.016826 (E_RNA) where: Base-Base interactions energy: -374.230 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.859 local terms energy: -120.927244 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 7.756 (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: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -478.965276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.965276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.930544 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -125.295 Base-Backbone interact. energy: -0.007 local terms energy: -122.125395 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 2.965 (S_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: 13 Temperature: 1.200000 Total energy: -466.798321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.798321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.090059 (E_RNA) where: Base-Base interactions energy: -362.554 where: short stacking energy: -128.032 Base-Backbone interact. energy: -0.051 local terms energy: -106.485301 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -508.683208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.683208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.340559 (E_RNA) where: Base-Base interactions energy: -373.265 where: short stacking energy: -135.561 Base-Backbone interact. energy: -0.002 local terms energy: -139.073790 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -459.094859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.094859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.730649 (E_RNA) where: Base-Base interactions energy: -346.066 where: short stacking energy: -127.365 Base-Backbone interact. energy: -1.501 local terms energy: -116.163469 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -424.284563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.284563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.560373 (E_RNA) where: Base-Base interactions energy: -314.404 where: short stacking energy: -101.069 Base-Backbone interact. energy: 0.107 local terms energy: -113.263950 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -574.288163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.288163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368443 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.043 local terms energy: -154.862687 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -547.718548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.718548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740937 (E_RNA) where: Base-Base interactions energy: -408.176 where: short stacking energy: -146.876 Base-Backbone interact. energy: 0.618 local terms energy: -141.182834 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -548.049483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.049483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.684134 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.252 local terms energy: -141.672902 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -525.697634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.697634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.492471 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -151.744 Base-Backbone interact. energy: -1.162 local terms energy: -120.178646 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -490.424710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.424710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.708192 (E_RNA) where: Base-Base interactions energy: -367.118 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.568 local terms energy: -127.022127 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 4.283 (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: 14 Temperature: 1.150000 Total energy: -502.356243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.356243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.226480 (E_RNA) where: Base-Base interactions energy: -368.092 where: short stacking energy: -134.501 Base-Backbone interact. energy: -0.592 local terms energy: -138.542495 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 4.870 (S_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: 14 Temperature: 1.200000 Total energy: -502.093975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.093975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.059576 (E_RNA) where: Base-Base interactions energy: -376.624 where: short stacking energy: -140.200 Base-Backbone interact. energy: -0.391 local terms energy: -129.045077 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 3.966 (S_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: 14 Temperature: 1.250000 Total energy: -456.553198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.553198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.759016 (E_RNA) where: Base-Base interactions energy: -351.214 where: short stacking energy: -130.913 Base-Backbone interact. energy: -0.135 local terms energy: -109.410522 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -431.012100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.012100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.560196 (E_RNA) where: Base-Base interactions energy: -317.730 where: short stacking energy: -112.352 Base-Backbone interact. energy: 0.846 local terms energy: -121.676732 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -493.307848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.307848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.719537 (E_RNA) where: Base-Base interactions energy: -369.633 where: short stacking energy: -136.250 Base-Backbone interact. energy: -0.011 local terms energy: -125.075701 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -552.065789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.065789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721032 (E_RNA) where: Base-Base interactions energy: -404.401 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.156 local terms energy: -149.164159 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -574.426237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250178 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.167 local terms energy: -159.238073 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -533.943123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.943123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460614 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.161 local terms energy: -144.984211 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -525.805899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.805899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.797561 (E_RNA) where: Base-Base interactions energy: -399.354 where: short stacking energy: -143.978 Base-Backbone interact. energy: -0.330 local terms energy: -127.113167 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -496.314465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.314465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.959448 (E_RNA) where: Base-Base interactions energy: -365.394 where: short stacking energy: -135.404 Base-Backbone interact. energy: -1.012 local terms energy: -134.554059 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 4.645 (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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -527.572742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.847545 (E_RNA) where: Base-Base interactions energy: -393.493 where: short stacking energy: -144.417 Base-Backbone interact. energy: -0.283 local terms energy: -138.071697 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -507.536791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.536791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948547 (E_RNA) where: Base-Base interactions energy: -385.206 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.064 local terms energy: -126.677858 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -453.095358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.095358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.439586 (E_RNA) where: Base-Base interactions energy: -328.036 where: short stacking energy: -112.925 Base-Backbone interact. energy: -0.036 local terms energy: -131.367637 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 6.344 (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: 15 Temperature: 1.300000 Total energy: -436.363516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.363516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.518728 (E_RNA) where: Base-Base interactions energy: -322.870 where: short stacking energy: -114.355 Base-Backbone interact. energy: 1.970 local terms energy: -119.619251 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -531.367603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.367603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.036119 (E_RNA) where: Base-Base interactions energy: -393.859 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.014 local terms energy: -138.164006 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -581.589897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.589897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.902477 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.292 local terms energy: -160.354576 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -556.036230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911741 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -146.751 Base-Backbone interact. energy: 0.086 local terms energy: -149.769991 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -539.588892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.588892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.447554 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.252 local terms energy: -141.805251 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -39.259 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: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -526.878737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.878737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.859591 (E_RNA) where: Base-Base interactions energy: -385.901 where: short stacking energy: -142.558 Base-Backbone interact. energy: 0.603 local terms energy: -143.561803 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -524.540685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.540685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.539665 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -140.092 Base-Backbone interact. energy: -0.175 local terms energy: -140.464218 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 1.999 (S_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: 16 Temperature: 1.150000 Total energy: -491.360982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.360982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.386221 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.329 local terms energy: -134.326858 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -504.148624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.148624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.142609 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -136.338 Base-Backbone interact. energy: -0.731 local terms energy: -133.159290 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 5.994 (S_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: 16 Temperature: 1.250000 Total energy: -438.594701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.594701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.709482 (E_RNA) where: Base-Base interactions energy: -317.028 where: short stacking energy: -119.602 Base-Backbone interact. energy: 2.219 local terms energy: -129.900480 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -532.432353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.432353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.344149 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.023 local terms energy: -142.436966 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -47.067 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: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -435.619527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.619527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.685319 (E_RNA) where: Base-Base interactions energy: -316.573 where: short stacking energy: -119.461 Base-Backbone interact. energy: -0.009 local terms energy: -123.103452 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -577.838465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.838465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299345 (E_RNA) where: Base-Base interactions energy: -422.808 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.046 local terms energy: -155.595096 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -554.849703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.849703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.147396 (E_RNA) where: Base-Base interactions energy: -403.673 where: short stacking energy: -145.865 Base-Backbone interact. energy: -0.567 local terms energy: -153.907550 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -530.383273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.383273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.673216 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.115 local terms energy: -146.220147 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -543.312382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.312382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.477543 (E_RNA) where: Base-Base interactions energy: -406.848 where: short stacking energy: -156.523 Base-Backbone interact. energy: 2.296 local terms energy: -139.925734 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -507.998209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.998209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.896226 (E_RNA) where: Base-Base interactions energy: -380.478 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.272 local terms energy: -130.146326 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 2.898 (S_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: 17 Temperature: 1.150000 Total energy: -481.883053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.883053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.706779 (E_RNA) where: Base-Base interactions energy: -367.848 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.864 local terms energy: -118.994759 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -512.494242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.494242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.512125 (E_RNA) where: Base-Base interactions energy: -387.272 where: short stacking energy: -142.079 Base-Backbone interact. energy: -0.025 local terms energy: -129.215163 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -548.017104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.196871 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.095 local terms energy: -133.717587 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -49.173 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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -425.666545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.666545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.904505 (E_RNA) where: Base-Base interactions energy: -314.747 where: short stacking energy: -120.060 Base-Backbone interact. energy: 0.915 local terms energy: -123.072931 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 11.238 (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: 17 Temperature: 1.350000 Total energy: -425.177747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.177747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.287454 (E_RNA) where: Base-Base interactions energy: -305.929 where: short stacking energy: -113.738 Base-Backbone interact. energy: -0.223 local terms energy: -127.135270 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 8.110 (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: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -579.342500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580428 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.048 local terms energy: -155.872552 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -43.790 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: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -549.106780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.106780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.870919 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.471 local terms energy: -145.380236 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -540.389568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.389568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.689443 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.256 local terms energy: -145.135831 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -534.050997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.050997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.975849 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.843 local terms energy: -139.280913 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -500.958417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.958417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.576888 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -134.248 Base-Backbone interact. energy: -1.164 local terms energy: -129.831297 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -500.604112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.604112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.617378 (E_RNA) where: Base-Base interactions energy: -375.921 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.021 local terms energy: -125.674957 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -35.799 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: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -556.181861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.181861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677635 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.045 local terms energy: -140.464308 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -526.090133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.090133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.172276 (E_RNA) where: Base-Base interactions energy: -393.008 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.025 local terms energy: -134.139865 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -447.036406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.036406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.187997 (E_RNA) where: Base-Base interactions energy: -318.632 where: short stacking energy: -122.054 Base-Backbone interact. energy: -1.275 local terms energy: -133.281780 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -408.694385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.694385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.084685 (E_RNA) where: Base-Base interactions energy: -293.137 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.045 local terms energy: -126.902605 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 11.390 (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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -573.199159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.199159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.370202 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.001 local terms energy: -152.643706 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -41.923 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: 19 Temperature: 0.950000 Total energy: -553.293419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.293419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715905 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.422 local terms energy: -153.869588 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -545.105487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.105487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.788466 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.297 local terms energy: -135.050071 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -534.400322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.400322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.071131 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.177 local terms energy: -141.009499 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 5.671 (S_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: 19 Temperature: 1.100000 Total energy: -491.661972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.661972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.156638 (E_RNA) where: Base-Base interactions energy: -366.341 where: short stacking energy: -140.407 Base-Backbone interact. energy: -0.598 local terms energy: -130.218037 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -574.980806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.980806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208640 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.002 local terms energy: -145.883168 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -480.282749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.282749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.775475 (E_RNA) where: Base-Base interactions energy: -364.317 where: short stacking energy: -128.454 Base-Backbone interact. energy: 3.330 local terms energy: -121.788927 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -553.682438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.682438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767026 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.001 local terms energy: -139.237373 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -48.046 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -434.906902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.906902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.123403 (E_RNA) where: Base-Base interactions energy: -323.871 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.001 local terms energy: -114.251933 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -410.894262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.894262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.132411 (E_RNA) where: Base-Base interactions energy: -308.587 where: short stacking energy: -112.826 Base-Backbone interact. energy: -0.309 local terms energy: -113.236376 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -569.100139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.100139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125661 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.093 local terms energy: -147.838650 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -568.024013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.024013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753751 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.016 local terms energy: -146.843739 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -534.484584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.484584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023477 (E_RNA) where: Base-Base interactions energy: -407.101 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.626 local terms energy: -129.216611 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -545.002755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.002755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.555209 (E_RNA) where: Base-Base interactions energy: -401.602 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.002 local terms energy: -144.951279 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -577.066986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.066986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.987673 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.001 local terms energy: -153.250979 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -46.795 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: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -485.208777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.208777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.917230 (E_RNA) where: Base-Base interactions energy: -367.955 where: short stacking energy: -136.843 Base-Backbone interact. energy: 0.746 local terms energy: -125.708567 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -556.560374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.560374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.785150 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.004 local terms energy: -145.805975 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -487.980423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.980423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.354409 (E_RNA) where: Base-Base interactions energy: -362.985 where: short stacking energy: -127.559 Base-Backbone interact. energy: 0.055 local terms energy: -127.424403 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -462.964889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.964889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.332995 (E_RNA) where: Base-Base interactions energy: -343.310 where: short stacking energy: -123.930 Base-Backbone interact. energy: 1.055 local terms energy: -126.077712 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -29.868 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: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -423.644801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.644801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.876665 (E_RNA) where: Base-Base interactions energy: -326.449 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.160 local terms energy: -105.267244 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -578.946503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.946503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.231784 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.098 local terms energy: -159.288898 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -590.056582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.056582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282119 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.004 local terms energy: -157.161267 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -45.996 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: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -540.212594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.212594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.805194 (E_RNA) where: Base-Base interactions energy: -399.682 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.225 local terms energy: -140.898733 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -581.831251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.831251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.994823 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.001 local terms energy: -152.796661 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -547.327132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.327132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.340221 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.003 local terms energy: -136.197531 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -44.463 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -567.270128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.270128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.496708 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.646 local terms energy: -151.107778 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -489.232822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.232822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.482552 (E_RNA) where: Base-Base interactions energy: -371.267 where: short stacking energy: -144.388 Base-Backbone interact. energy: 0.267 local terms energy: -124.482700 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -491.844329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.844329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.470657 (E_RNA) where: Base-Base interactions energy: -370.762 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.400 local terms energy: -122.307984 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -432.208421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.208421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.846227 (E_RNA) where: Base-Base interactions energy: -312.459 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.580 local terms energy: -124.807370 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -437.942532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.942532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.927160 (E_RNA) where: Base-Base interactions energy: -324.123 where: short stacking energy: -122.450 Base-Backbone interact. energy: 0.065 local terms energy: -122.868863 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 8.985 (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: 22 Temperature: 0.900000 Total energy: -582.993014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.993014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170850 (E_RNA) where: Base-Base interactions energy: -423.919 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.002 local terms energy: -159.249971 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -46.684 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -570.389020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575280 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -153.120 Base-Backbone interact. energy: 0.717 local terms energy: -152.157468 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -591.092454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.092454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262080 (E_RNA) where: Base-Base interactions energy: -444.036 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.001 local terms energy: -147.225099 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -529.143672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.347959 (E_RNA) where: Base-Base interactions energy: -398.374 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.167 local terms energy: -131.807521 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -41.117 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: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -571.604846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.604846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316910 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.048 local terms energy: -152.426816 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -553.046781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.444079 (E_RNA) where: Base-Base interactions energy: -422.344 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.038 local terms energy: -131.061971 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -46.248 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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -502.166479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.166479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.902900 (E_RNA) where: Base-Base interactions energy: -378.719 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.035 local terms energy: -126.148505 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 2.736 (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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -460.727746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.727746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.569170 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -127.345 Base-Backbone interact. energy: -0.619 local terms energy: -125.358276 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -451.785141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.785141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.549056 (E_RNA) where: Base-Base interactions energy: -331.130 where: short stacking energy: -119.324 Base-Backbone interact. energy: -1.032 local terms energy: -129.386943 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -425.891379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.891379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.925862 (E_RNA) where: Base-Base interactions energy: -316.549 where: short stacking energy: -126.153 Base-Backbone interact. energy: 0.950 local terms energy: -119.326973 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -589.125129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.125129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.715654 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.010 local terms energy: -155.169959 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -45.277 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -600.187463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.187463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.555252 (E_RNA) where: Base-Base interactions energy: -429.743 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.210 local terms energy: -171.905874 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -558.416171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.416171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.802828 (E_RNA) where: Base-Base interactions energy: -400.884 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.004 local terms energy: -160.914887 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 3.387 (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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -579.083755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.083755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.791827 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.001 local terms energy: -159.337103 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -46.708 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -521.579740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.579740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.342302 (E_RNA) where: Base-Base interactions energy: -395.563 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.095 local terms energy: -130.684548 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -576.109042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.109042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628718 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.007 local terms energy: -141.042143 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -498.317840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.317840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.109342 (E_RNA) where: Base-Base interactions energy: -370.599 where: short stacking energy: -134.450 Base-Backbone interact. energy: 0.469 local terms energy: -129.979424 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 1.792 (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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -459.276848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.276848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.216449 (E_RNA) where: Base-Base interactions energy: -334.760 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.818 local terms energy: -131.639041 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -476.810356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.810356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.696344 (E_RNA) where: Base-Base interactions energy: -346.521 where: short stacking energy: -123.965 Base-Backbone interact. energy: -0.336 local terms energy: -134.839334 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 4.886 (S_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: 23 Temperature: 1.350000 Total energy: -429.286553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.286553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.015639 (E_RNA) where: Base-Base interactions energy: -333.131 where: short stacking energy: -118.467 Base-Backbone interact. energy: 5.797 local terms energy: -107.680851 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -606.910502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.910502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.148862 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -174.434 Base-Backbone interact. energy: -0.171 local terms energy: -164.558129 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.238 (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: 24 Temperature: 0.950000 Total energy: -576.529866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110157 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.009 local terms energy: -150.221704 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -591.580450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.580450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.989044 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.002 local terms energy: -159.301200 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -554.278815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.489248 (E_RNA) where: Base-Base interactions energy: -405.807 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.007 local terms energy: -150.675710 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -572.125009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.247543 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.005 local terms energy: -139.519122 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -510.912083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.912083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.075167 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.180 local terms energy: -123.883208 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 1.163 (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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -495.755059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.755059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.414827 (E_RNA) where: Base-Base interactions energy: -367.920 where: short stacking energy: -136.282 Base-Backbone interact. energy: 2.966 local terms energy: -133.461295 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 2.660 (S_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: 24 Temperature: 1.250000 Total energy: -479.991159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.991159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.396646 (E_RNA) where: Base-Base interactions energy: -351.394 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.287 local terms energy: -136.880396 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -455.678081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.678081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.031409 (E_RNA) where: Base-Base interactions energy: -341.193 where: short stacking energy: -120.135 Base-Backbone interact. energy: 2.006 local terms energy: -117.862884 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -459.668831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.668831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.066659 (E_RNA) where: Base-Base interactions energy: -347.043 where: short stacking energy: -124.343 Base-Backbone interact. energy: -1.694 local terms energy: -115.329520 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -608.962934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.301055 (E_RNA) where: Base-Base interactions energy: -442.923 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.001 local terms energy: -166.377563 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -598.041600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160720 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.001 local terms energy: -165.376772 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -573.832292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.832292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.136353 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.001 local terms energy: -141.842242 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -585.597835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950347 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.002 local terms energy: -156.051484 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -559.544180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.544180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069142 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.003 local terms energy: -146.244111 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -529.310254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.310254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.679940 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -143.695 Base-Backbone interact. energy: -0.312 local terms energy: -142.521990 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -504.946372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.946372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.260829 (E_RNA) where: Base-Base interactions energy: -374.076 where: short stacking energy: -136.673 Base-Backbone interact. energy: 3.072 local terms energy: -137.256660 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 3.314 (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: 25 Temperature: 1.250000 Total energy: -475.774628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.774628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.420783 (E_RNA) where: Base-Base interactions energy: -348.150 where: short stacking energy: -130.836 Base-Backbone interact. energy: -0.045 local terms energy: -130.840635 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -441.967616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.967616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.398135 (E_RNA) where: Base-Base interactions energy: -333.011 where: short stacking energy: -124.825 Base-Backbone interact. energy: 5.674 local terms energy: -124.061156 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 9.431 (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: 25 Temperature: 1.350000 Total energy: -466.133957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.133957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.302106 (E_RNA) where: Base-Base interactions energy: -346.176 where: short stacking energy: -132.123 Base-Backbone interact. energy: -1.096 local terms energy: -121.030761 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -604.660541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.660541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835037 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.030 local terms energy: -171.523455 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -590.489032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.489032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.723902 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.002 local terms energy: -153.976948 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -587.479890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.479890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880734 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.003 local terms energy: -163.874003 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.729 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -564.689353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.689353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.093242 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.007 local terms energy: -153.705306 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -569.149117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.149117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208129 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.099 local terms energy: -145.356409 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -518.318813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.318813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.630957 (E_RNA) where: Base-Base interactions energy: -393.368 where: short stacking energy: -141.381 Base-Backbone interact. energy: -0.220 local terms energy: -127.043659 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 2.312 (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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -510.954759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.954759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.373180 (E_RNA) where: Base-Base interactions energy: -368.171 where: short stacking energy: -140.545 Base-Backbone interact. energy: -0.418 local terms energy: -144.784529 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -471.095785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.095785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.759420 (E_RNA) where: Base-Base interactions energy: -347.956 where: short stacking energy: -122.716 Base-Backbone interact. energy: 0.986 local terms energy: -126.789307 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -481.997419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.997419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.150786 (E_RNA) where: Base-Base interactions energy: -352.107 where: short stacking energy: -130.479 Base-Backbone interact. energy: -1.017 local terms energy: -132.026346 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -443.418941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.418941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.065301 (E_RNA) where: Base-Base interactions energy: -322.076 where: short stacking energy: -116.357 Base-Backbone interact. energy: -0.114 local terms energy: -128.874589 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 7.646 (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: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -605.357770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.357770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.756614 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.001 local terms energy: -165.944518 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.916 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: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -589.410043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.410043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691360 (E_RNA) where: Base-Base interactions energy: -439.124 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.006 local terms energy: -150.656556 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -594.938619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.938619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.316238 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.003 local terms energy: -160.497718 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -581.352356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.880070 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.125 local terms energy: -153.394548 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -567.896304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.896304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.185895 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.004 local terms energy: -145.421387 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -515.499885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.499885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.989383 (E_RNA) where: Base-Base interactions energy: -384.647 where: short stacking energy: -142.580 Base-Backbone interact. energy: 0.817 local terms energy: -137.159403 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -506.218232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.218232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.373164 (E_RNA) where: Base-Base interactions energy: -377.811 where: short stacking energy: -138.436 Base-Backbone interact. energy: 1.266 local terms energy: -130.828483 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -36.813 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: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -478.473829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.954169 (E_RNA) where: Base-Base interactions energy: -357.155 where: short stacking energy: -125.772 Base-Backbone interact. energy: -0.097 local terms energy: -123.702596 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -480.322051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.322051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.943291 (E_RNA) where: Base-Base interactions energy: -348.753 where: short stacking energy: -126.001 Base-Backbone interact. energy: 0.117 local terms energy: -138.307669 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -469.595926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.595926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.165851 (E_RNA) where: Base-Base interactions energy: -344.733 where: short stacking energy: -122.794 Base-Backbone interact. energy: 0.326 local terms energy: -129.758181 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -606.562800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.562800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.756708 (E_RNA) where: Base-Base interactions energy: -439.968 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.001 local terms energy: -166.787975 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -49.361 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -591.672959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.429849 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.024 local terms energy: -156.016566 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -50.855 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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -593.309057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.550540 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.002 local terms energy: -168.742841 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -584.812141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.680179 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.290 local terms energy: -158.557253 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -47.677 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -557.347414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.347414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525543 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.003 local terms energy: -143.782126 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -46.259 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: 28 Temperature: 1.150000 Total energy: -517.767285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.767285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.510663 (E_RNA) where: Base-Base interactions energy: -379.904 where: short stacking energy: -146.606 Base-Backbone interact. energy: -0.153 local terms energy: -141.453448 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -503.731559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.731559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.697323 (E_RNA) where: Base-Base interactions energy: -367.502 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.001 local terms energy: -138.194312 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 1.966 (S_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: 28 Temperature: 1.250000 Total energy: -488.413926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.413926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.827843 (E_RNA) where: Base-Base interactions energy: -354.018 where: short stacking energy: -134.038 Base-Backbone interact. energy: -0.641 local terms energy: -137.297180 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -488.901534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.901534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.823772 (E_RNA) where: Base-Base interactions energy: -365.337 where: short stacking energy: -136.661 Base-Backbone interact. energy: 0.356 local terms energy: -125.843101 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -468.367364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.367364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.291976 (E_RNA) where: Base-Base interactions energy: -335.143 where: short stacking energy: -120.578 Base-Backbone interact. energy: -0.709 local terms energy: -135.439500 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -605.549574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.644307 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.001 local terms energy: -163.832608 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -592.636253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911199 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.001 local terms energy: -157.660186 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -587.512140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103554 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.001 local terms energy: -164.580470 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -588.622898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.622898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.979849 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.002 local terms energy: -159.073289 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.781 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: 29 Temperature: 1.100000 Total energy: -548.068984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.068984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.212747 (E_RNA) where: Base-Base interactions energy: -404.271 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.004 local terms energy: -143.938621 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -547.356604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.356604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617934 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.091 local terms energy: -140.588800 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -503.246576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.246576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.310957 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -137.612 Base-Backbone interact. energy: 6.984 local terms energy: -131.825817 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -35.966 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -488.568709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.568709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.607608 (E_RNA) where: Base-Base interactions energy: -359.265 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.887 local terms energy: -133.456418 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -486.841218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.841218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.603493 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -139.192 Base-Backbone interact. energy: 3.214 local terms energy: -118.309913 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -465.724503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.724503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.505481 (E_RNA) where: Base-Base interactions energy: -346.530 where: short stacking energy: -124.253 Base-Backbone interact. energy: -0.065 local terms energy: -121.910955 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 2.781 (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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -597.116530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.116530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749852 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.001 local terms energy: -165.847844 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.949 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -595.011264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.011264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.231242 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.004 local terms energy: -157.679454 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -596.182129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.182129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.215155 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.244 local terms energy: -162.806615 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -51.827 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: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -584.146262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.146262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752383 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.002 local terms energy: -160.803579 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -544.136414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.390999 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.062 local terms energy: -137.056875 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -41.269 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -544.543071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.543071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.993692 (E_RNA) where: Base-Base interactions energy: -415.237 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.014 local terms energy: -129.742697 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -509.290110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.290110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.247774 (E_RNA) where: Base-Base interactions energy: -378.858 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.805 local terms energy: -131.585294 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 1.958 (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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -479.876337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.876337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.237061 (E_RNA) where: Base-Base interactions energy: -355.893 where: short stacking energy: -127.215 Base-Backbone interact. energy: 0.832 local terms energy: -127.175715 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -481.075070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.075070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.305918 (E_RNA) where: Base-Base interactions energy: -362.548 where: short stacking energy: -131.857 Base-Backbone interact. energy: 1.223 local terms energy: -123.980938 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 4.231 (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: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -459.064548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.064548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.696553 (E_RNA) where: Base-Base interactions energy: -337.375 where: short stacking energy: -130.157 Base-Backbone interact. energy: -0.585 local terms energy: -125.736553 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -602.101581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.101581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389529 (E_RNA) where: Base-Base interactions energy: -438.277 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.000 local terms energy: -164.111918 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -589.255677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.255677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.487932 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.123 local terms energy: -153.319795 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -584.387286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.387286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891003 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.030 local terms energy: -157.916578 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -553.426208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.426208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118561 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.239 local terms energy: -148.317501 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -45.142 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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -577.543396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.543396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.106343 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.242 local terms energy: -150.576180 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -551.643915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.643915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.087114 (E_RNA) where: Base-Base interactions energy: -408.467 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.008 local terms energy: -143.612237 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -45.365 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: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -500.688332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.688332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.536424 (E_RNA) where: Base-Base interactions energy: -373.599 where: short stacking energy: -132.949 Base-Backbone interact. energy: -0.702 local terms energy: -127.235293 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -478.942445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.942445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.388776 (E_RNA) where: Base-Base interactions energy: -352.139 where: short stacking energy: -136.925 Base-Backbone interact. energy: -0.264 local terms energy: -128.985860 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -469.577127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.577127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.231966 (E_RNA) where: Base-Base interactions energy: -351.798 where: short stacking energy: -128.947 Base-Backbone interact. energy: 0.160 local terms energy: -120.593900 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -480.963218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.963218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.267640 (E_RNA) where: Base-Base interactions energy: -361.991 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.188 local terms energy: -121.088290 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -604.678233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.678233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.336593 (E_RNA) where: Base-Base interactions energy: -445.473 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.415 local terms energy: -159.995683 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -591.615427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.837296 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.238 local terms energy: -157.533268 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -553.773888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813315 (E_RNA) where: Base-Base interactions energy: -405.634 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.452 local terms energy: -147.727244 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -43.362 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -581.810024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.810024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.365077 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.001 local terms energy: -161.689086 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -554.373958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.547512 (E_RNA) where: Base-Base interactions energy: -409.581 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.003 local terms energy: -144.963372 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -44.249 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: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -567.717896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.717896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.634469 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.044 local terms energy: -150.690743 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -494.839945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.839945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.958293 (E_RNA) where: Base-Base interactions energy: -369.893 where: short stacking energy: -135.118 Base-Backbone interact. energy: -0.110 local terms energy: -128.955384 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -482.722140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.722140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.234275 (E_RNA) where: Base-Base interactions energy: -357.444 where: short stacking energy: -128.868 Base-Backbone interact. energy: 3.255 local terms energy: -130.045439 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 1.512 (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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -470.776084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.776084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.463349 (E_RNA) where: Base-Base interactions energy: -354.255 where: short stacking energy: -135.727 Base-Backbone interact. energy: 0.099 local terms energy: -122.307725 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 5.687 (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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -466.868068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.868068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.787273 (E_RNA) where: Base-Base interactions energy: -343.895 where: short stacking energy: -123.337 Base-Backbone interact. energy: 2.017 local terms energy: -127.909840 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -595.795504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.873163 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -170.641 Base-Backbone interact. energy: 0.320 local terms energy: -154.525729 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -51.501 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: 33 Temperature: 0.950000 Total energy: -598.969038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.969038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546940 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.001 local terms energy: -159.027436 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -564.837308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.906312 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.292 local terms energy: -150.012607 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -46.688 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: 33 Temperature: 1.050000 Total energy: -584.643114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.643114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.010915 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.611 local terms energy: -156.391762 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -49.318 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -579.452679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.452679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015967 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.002 local terms energy: -156.021946 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -569.304629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.304629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531010 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.002 local terms energy: -149.184104 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -48.224 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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -503.610343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.610343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.749997 (E_RNA) where: Base-Base interactions energy: -377.496 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.526 local terms energy: -129.727732 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -495.041596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.041596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.389367 (E_RNA) where: Base-Base interactions energy: -370.052 where: short stacking energy: -131.560 Base-Backbone interact. energy: 0.118 local terms energy: -127.455435 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -474.633058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.633058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.097041 (E_RNA) where: Base-Base interactions energy: -344.528 where: short stacking energy: -125.523 Base-Backbone interact. energy: -0.130 local terms energy: -131.438983 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -34.678 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: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -440.813421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.813421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.601513 (E_RNA) where: Base-Base interactions energy: -333.310 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.122 local terms energy: -113.170364 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 5.788 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -600.267793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.267793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621693 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.375 local terms energy: -160.917042 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -598.425281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803628 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.046 local terms energy: -162.048156 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -592.268376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.268376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.534153 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.001 local terms energy: -157.480787 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -564.918099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.154548 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.990 local terms energy: -147.381336 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -44.491 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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -578.729691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.729691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926387 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.281 local terms energy: -150.932685 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.957 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -553.997789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.997789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956923 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.007 local terms energy: -137.456145 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -502.044473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.044473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.632731 (E_RNA) where: Base-Base interactions energy: -384.031 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.521 local terms energy: -120.081448 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -509.302887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.302887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522897 (E_RNA) where: Base-Base interactions energy: -381.101 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.417 local terms energy: -130.005325 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -465.638883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.638883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.290267 (E_RNA) where: Base-Base interactions energy: -347.835 where: short stacking energy: -123.692 Base-Backbone interact. energy: -0.057 local terms energy: -123.398157 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -472.926771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.926771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.420632 (E_RNA) where: Base-Base interactions energy: -353.965 where: short stacking energy: -130.065 Base-Backbone interact. energy: -0.621 local terms energy: -121.834986 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -604.238002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.238002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.366344 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.004 local terms energy: -161.288538 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -594.423235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.694352 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.124 local terms energy: -158.897850 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.523 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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -597.628125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.016496 (E_RNA) where: Base-Base interactions energy: -430.108 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.001 local terms energy: -168.034272 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -587.219543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.219543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.642326 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.001 local terms energy: -158.091318 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.007 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: 35 Temperature: 1.100000 Total energy: -547.112273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.112273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.414869 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.265 local terms energy: -138.574862 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -44.961 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -560.421359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.421359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916018 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.005 local terms energy: -147.658199 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -507.224570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.224570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.464043 (E_RNA) where: Base-Base interactions energy: -377.472 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.357 local terms energy: -130.634707 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -472.353541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.353541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.334586 (E_RNA) where: Base-Base interactions energy: -353.433 where: short stacking energy: -136.878 Base-Backbone interact. energy: -0.271 local terms energy: -120.631541 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -492.910703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.910703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.620779 (E_RNA) where: Base-Base interactions energy: -373.703 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.690 local terms energy: -120.227796 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -471.283529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.283529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.130326 (E_RNA) where: Base-Base interactions energy: -343.025 where: short stacking energy: -124.094 Base-Backbone interact. energy: 2.182 local terms energy: -135.286735 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 4.847 (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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -600.718260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.718260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856565 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.041 local terms energy: -160.027460 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -595.081368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.081368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.337266 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.692 local terms energy: -169.129624 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.014 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -595.262074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374268 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.001 local terms energy: -163.906859 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -583.669544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.669544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.983543 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.001 local terms energy: -155.221841 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -566.406631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.406631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.446708 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.001 local terms energy: -144.460915 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -553.669706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.411694 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.219 local terms energy: -145.724199 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -45.017 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -500.831210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.831210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.207093 (E_RNA) where: Base-Base interactions energy: -367.333 where: short stacking energy: -131.095 Base-Backbone interact. energy: 0.830 local terms energy: -135.703677 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -480.264264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.264264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.296360 (E_RNA) where: Base-Base interactions energy: -358.103 where: short stacking energy: -123.615 Base-Backbone interact. energy: -1.905 local terms energy: -122.288664 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -508.726696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.726696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.994184 (E_RNA) where: Base-Base interactions energy: -372.784 where: short stacking energy: -140.253 Base-Backbone interact. energy: 0.776 local terms energy: -137.985993 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -449.059205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.059205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.449204 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -120.457 Base-Backbone interact. energy: 0.851 local terms energy: -107.503313 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 3.390 (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: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -596.210716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.210716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.362737 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.005 local terms energy: -163.628196 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -598.158056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.158056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241794 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.000 local terms energy: -164.674038 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -588.879100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.329450 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.011 local terms energy: -153.141150 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -579.268288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.648889 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.003 local terms energy: -150.223141 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -570.557782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756124 (E_RNA) where: Base-Base interactions energy: -417.149 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.012 local terms energy: -153.594879 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -507.183155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.183155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.212850 (E_RNA) where: Base-Base interactions energy: -387.874 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.360 local terms energy: -122.978338 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -531.697919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.697919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.951673 (E_RNA) where: Base-Base interactions energy: -401.547 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.298 local terms energy: -130.787136 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -479.871289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.871289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.347653 (E_RNA) where: Base-Base interactions energy: -350.727 where: short stacking energy: -121.208 Base-Backbone interact. energy: -0.365 local terms energy: -131.256153 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 2.476 (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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -516.959474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.959474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.037603 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -138.946 Base-Backbone interact. energy: -0.158 local terms energy: -134.144513 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -448.212729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.212729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.119958 (E_RNA) where: Base-Base interactions energy: -322.622 where: short stacking energy: -119.683 Base-Backbone interact. energy: 5.417 local terms energy: -133.914810 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -605.251891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.251891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255968 (E_RNA) where: Base-Base interactions energy: -440.889 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.001 local terms energy: -164.365786 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.004 (S_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: 38 Temperature: 0.950000 Total energy: -596.238129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.238129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.822895 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.001 local terms energy: -160.743187 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -589.120977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.120977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.446285 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.281 local terms energy: -160.859769 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -586.689735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015930 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.006 local terms energy: -156.814553 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -573.694129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.694129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829202 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.001 local terms energy: -144.224638 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -511.742974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.742974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.085571 (E_RNA) where: Base-Base interactions energy: -374.096 where: short stacking energy: -133.243 Base-Backbone interact. energy: 1.922 local terms energy: -139.912309 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -40.280 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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -535.927255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.927255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.178078 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -150.046 Base-Backbone interact. energy: -0.174 local terms energy: -129.753397 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -492.459328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.459328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.635220 (E_RNA) where: Base-Base interactions energy: -367.481 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.189 local terms energy: -125.965017 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -503.148204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.148204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412429 (E_RNA) where: Base-Base interactions energy: -375.913 where: short stacking energy: -139.578 Base-Backbone interact. energy: -1.166 local terms energy: -127.334239 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -462.228944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.228944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.224746 (E_RNA) where: Base-Base interactions energy: -345.898 where: short stacking energy: -134.701 Base-Backbone interact. energy: 5.411 local terms energy: -123.736837 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -607.980397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.980397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.435921 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.000 local terms energy: -163.912149 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -584.819270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.819270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.915307 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.240 local terms energy: -160.083679 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.626 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: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -592.039381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.039381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.163787 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.774 local terms energy: -152.611903 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -564.932483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.932483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.527501 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.158 local terms energy: -160.260364 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -45.809 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -574.112408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.623697 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.002 local terms energy: -155.101712 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.617 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: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -547.590212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.590212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.843862 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.048 local terms energy: -159.456143 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -519.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314814 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -138.131 Base-Backbone interact. energy: 0.615 local terms energy: -129.708145 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -503.454528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.454528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.553984 (E_RNA) where: Base-Base interactions energy: -373.378 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.435 local terms energy: -134.741072 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 5.099 (S_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: 39 Temperature: 1.300000 Total energy: -472.462165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.462165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.786636 (E_RNA) where: Base-Base interactions energy: -356.455 where: short stacking energy: -128.973 Base-Backbone interact. energy: -0.582 local terms energy: -117.749545 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -454.032396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.032396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.816607 (E_RNA) where: Base-Base interactions energy: -338.401 where: short stacking energy: -127.734 Base-Backbone interact. energy: -0.424 local terms energy: -120.992044 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -606.313544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.313544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567799 (E_RNA) where: Base-Base interactions energy: -444.962 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.001 local terms energy: -161.605523 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.730 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: 40 Temperature: 0.950000 Total energy: -586.837229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.837229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.039026 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.004 local terms energy: -157.416145 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -578.550390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.550390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.028932 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.002 local terms energy: -150.436444 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -586.464078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.464078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.974215 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.576 local terms energy: -159.158476 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -577.480495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.480495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.836403 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.002 local terms energy: -156.536264 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -539.165262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.165262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.382906 (E_RNA) where: Base-Base interactions energy: -404.848 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.294 local terms energy: -135.240799 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -43.412 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -514.385887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.385887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.876562 (E_RNA) where: Base-Base interactions energy: -383.448 where: short stacking energy: -137.571 Base-Backbone interact. energy: -1.591 local terms energy: -134.245725 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -500.892144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.892144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.752050 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -140.489 Base-Backbone interact. energy: 0.459 local terms energy: -127.736291 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -468.078092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.078092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.051006 (E_RNA) where: Base-Base interactions energy: -344.654 where: short stacking energy: -132.314 Base-Backbone interact. energy: -0.486 local terms energy: -127.910773 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -457.486092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.486092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.167111 (E_RNA) where: Base-Base interactions energy: -343.982 where: short stacking energy: -123.207 Base-Backbone interact. energy: 2.261 local terms energy: -119.446599 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -611.732372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.732372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.086534 (E_RNA) where: Base-Base interactions energy: -443.995 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.001 local terms energy: -168.090234 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -597.649098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.070580 (E_RNA) where: Base-Base interactions energy: -435.966 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.575 local terms energy: -162.708190 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -587.076879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.076879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895189 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.000 local terms energy: -156.503061 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -582.946781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494962 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.052 local terms energy: -149.739569 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -581.114740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166252 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.008 local terms energy: -150.756826 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -514.017440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.017440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.929947 (E_RNA) where: Base-Base interactions energy: -380.730 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.095 local terms energy: -135.104714 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 1.913 (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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -490.882835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.882835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.858212 (E_RNA) where: Base-Base interactions energy: -366.805 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.086 local terms energy: -126.966734 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -34.621 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: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -502.001502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.001502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.804098 (E_RNA) where: Base-Base interactions energy: -377.845 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.628 local terms energy: -128.331389 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 4.803 (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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -486.115959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.115959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.797876 (E_RNA) where: Base-Base interactions energy: -365.974 where: short stacking energy: -134.044 Base-Backbone interact. energy: -0.731 local terms energy: -123.092408 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -479.703949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.703949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.331357 (E_RNA) where: Base-Base interactions energy: -347.595 where: short stacking energy: -124.419 Base-Backbone interact. energy: -0.163 local terms energy: -133.573662 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -609.104142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.104142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.172502 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.001 local terms energy: -169.151357 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -590.673388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.673388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302616 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.003 local terms energy: -160.071924 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -592.186291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.186291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.812444 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.007 local terms energy: -160.573673 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.784 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: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -587.493291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.493291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875725 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.043 local terms energy: -157.106624 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -590.060823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.060823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162023 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.003 local terms energy: -154.343718 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -49.457 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: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -521.681565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.681565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.586378 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.020 local terms energy: -133.403483 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 1.905 (S_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: -512.667325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.667325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.916184 (E_RNA) where: Base-Base interactions energy: -381.631 where: short stacking energy: -135.579 Base-Backbone interact. energy: 3.462 local terms energy: -135.747502 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -513.310493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.310493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.249518 (E_RNA) where: Base-Base interactions energy: -376.256 where: short stacking energy: -142.009 Base-Backbone interact. energy: -1.382 local terms energy: -138.611761 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -490.619053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.619053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.744626 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.155 local terms energy: -129.826688 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -474.217419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.217419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.860532 (E_RNA) where: Base-Base interactions energy: -354.990 where: short stacking energy: -129.361 Base-Backbone interact. energy: 2.370 local terms energy: -124.240286 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -10.160 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -607.882596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.882596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.027753 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.217 local terms energy: -170.463331 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -599.437914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.707793 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.000 local terms energy: -170.027827 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -586.699662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.193767 (E_RNA) where: Base-Base interactions energy: -431.125 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.006 local terms energy: -157.559045 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -585.590289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.590289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.225823 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.000 local terms energy: -165.383019 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -578.844801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.844801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452199 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.002 local terms energy: -152.759198 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -521.741889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.741889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.426659 (E_RNA) where: Base-Base interactions energy: -384.384 where: short stacking energy: -138.156 Base-Backbone interact. energy: -0.318 local terms energy: -138.725024 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -505.399120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.399120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.653265 (E_RNA) where: Base-Base interactions energy: -384.859 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.012 local terms energy: -121.782055 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -505.548255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.548255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113447 (E_RNA) where: Base-Base interactions energy: -382.606 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.604 local terms energy: -126.902755 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 4.565 (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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -507.757392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.757392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.727024 (E_RNA) where: Base-Base interactions energy: -390.921 where: short stacking energy: -142.491 Base-Backbone interact. energy: 3.096 local terms energy: -123.901392 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -481.146270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.146270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.827218 (E_RNA) where: Base-Base interactions energy: -359.693 where: short stacking energy: -146.959 Base-Backbone interact. energy: 0.542 local terms energy: -123.676706 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -603.566875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.566875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.847515 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.001 local terms energy: -162.684335 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.464 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -595.093226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.093226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.917244 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.001 local terms energy: -161.369480 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -51.896 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -587.157095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.312159 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.001 local terms energy: -152.852884 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.449 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: 44 Temperature: 1.050000 Total energy: -586.514406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.514406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830946 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.002 local terms energy: -153.757240 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -578.328362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.328362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149289 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.050 local terms energy: -156.156148 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -521.135098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.135098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.702386 (E_RNA) where: Base-Base interactions energy: -386.415 where: short stacking energy: -142.796 Base-Backbone interact. energy: -1.048 local terms energy: -135.681559 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -527.337400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.337400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.381093 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.970 local terms energy: -131.512639 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -36.964 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: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -506.044324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.044324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134260 (E_RNA) where: Base-Base interactions energy: -383.662 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.034 local terms energy: -124.438296 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -526.708186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.708186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.248433 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -152.008 Base-Backbone interact. energy: 0.812 local terms energy: -139.857755 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -487.548463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.548463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.189736 (E_RNA) where: Base-Base interactions energy: -370.823 where: short stacking energy: -135.117 Base-Backbone interact. energy: 0.385 local terms energy: -120.752123 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -609.665612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.761173 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.001 local terms energy: -169.241347 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -596.940659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.730460 (E_RNA) where: Base-Base interactions energy: -441.628 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.076 local terms energy: -156.325606 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -594.570601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.570601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859191 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.003 local terms energy: -162.111522 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -47.406 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -573.460901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718260 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.002 local terms energy: -150.371721 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -567.685501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.685501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.175553 (E_RNA) where: Base-Base interactions energy: -409.546 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.239 local terms energy: -158.390773 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -525.025208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.025208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571325 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.465 local terms energy: -136.985702 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -498.222367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.222367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.641183 (E_RNA) where: Base-Base interactions energy: -377.138 where: short stacking energy: -138.918 Base-Backbone interact. energy: 0.082 local terms energy: -122.165736 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -528.843990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.843990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.540445 (E_RNA) where: Base-Base interactions energy: -388.280 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.224 local terms energy: -141.036619 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -45.798 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -488.517153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.517153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.277983 (E_RNA) where: Base-Base interactions energy: -351.160 where: short stacking energy: -120.239 Base-Backbone interact. energy: -0.173 local terms energy: -138.945196 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -465.050049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.050049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.177292 (E_RNA) where: Base-Base interactions energy: -350.757 where: short stacking energy: -132.274 Base-Backbone interact. energy: -0.839 local terms energy: -119.581389 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 6.127 (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: 46 Temperature: 0.900000 Total energy: -608.941765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.941765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.297578 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.292 local terms energy: -166.397570 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -597.552074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.552074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.961500 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.001 local terms energy: -160.730230 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -579.556502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.556502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.788621 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.157 local terms energy: -151.804309 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -585.026710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.685257 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.289 local terms energy: -164.287547 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -50.422 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: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -573.927126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.927126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411458 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.002 local terms energy: -152.219693 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.052 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -528.922750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.922750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.773318 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -144.118 Base-Backbone interact. energy: -1.131 local terms energy: -133.386905 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -36.342 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -551.827408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.827408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.141420 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.540 local terms energy: -139.013887 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -518.055919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.055919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.240418 (E_RNA) where: Base-Base interactions energy: -383.665 where: short stacking energy: -139.379 Base-Backbone interact. energy: 0.003 local terms energy: -141.617872 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -497.759540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.759540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.614566 (E_RNA) where: Base-Base interactions energy: -368.509 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.284 local terms energy: -129.822255 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -492.504387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.504387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.099327 (E_RNA) where: Base-Base interactions energy: -368.596 where: short stacking energy: -136.382 Base-Backbone interact. energy: -0.003 local terms energy: -128.688760 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -604.949642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.320660 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.280 local terms energy: -172.896309 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -602.484750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.484750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763998 (E_RNA) where: Base-Base interactions energy: -442.696 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.165 local terms energy: -159.902956 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -582.641802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.641802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.120349 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.057 local terms energy: -148.521742 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -600.946195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140014 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.000 local terms energy: -164.110567 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -580.689941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000571 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.005 local terms energy: -158.909048 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -539.545842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.545842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417387 (E_RNA) where: Base-Base interactions energy: -407.661 where: short stacking energy: -154.958 Base-Backbone interact. energy: 3.485 local terms energy: -136.338172 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -509.872967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.872967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.361203 (E_RNA) where: Base-Base interactions energy: -375.020 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.474 local terms energy: -136.867067 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -512.572236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.572236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.667167 (E_RNA) where: Base-Base interactions energy: -375.885 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.553 local terms energy: -138.229669 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -37.015 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -494.345548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.345548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.186717 (E_RNA) where: Base-Base interactions energy: -374.741 where: short stacking energy: -139.288 Base-Backbone interact. energy: 2.391 local terms energy: -123.836953 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -490.552511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.552511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.525974 (E_RNA) where: Base-Base interactions energy: -370.335 where: short stacking energy: -139.750 Base-Backbone interact. energy: -0.010 local terms energy: -121.274828 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -608.003853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.430831 (E_RNA) where: Base-Base interactions energy: -440.742 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.156 local terms energy: -167.532289 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -598.431905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.431905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843326 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.001 local terms energy: -162.616014 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -588.582804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.770731 (E_RNA) where: Base-Base interactions energy: -434.401 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.001 local terms energy: -154.368384 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -572.496707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.496707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111909 (E_RNA) where: Base-Base interactions energy: -428.183 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.259 local terms energy: -144.669774 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -43.654 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: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -575.361230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.361230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783837 (E_RNA) where: Base-Base interactions energy: -431.016 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.002 local terms energy: -144.766029 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -51.008 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: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -546.298158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.298158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.672581 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.372 local terms energy: -133.602044 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -40.818 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: 48 Temperature: 1.200000 Total energy: -516.869070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.869070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.004639 (E_RNA) where: Base-Base interactions energy: -383.960 where: short stacking energy: -135.118 Base-Backbone interact. energy: -1.487 local terms energy: -134.557994 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -502.025398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.025398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.099385 (E_RNA) where: Base-Base interactions energy: -371.239 where: short stacking energy: -135.903 Base-Backbone interact. energy: 0.621 local terms energy: -135.481400 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -490.576894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.576894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.845993 (E_RNA) where: Base-Base interactions energy: -365.764 where: short stacking energy: -128.264 Base-Backbone interact. energy: 1.289 local terms energy: -127.371424 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -476.875146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.875146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.088993 (E_RNA) where: Base-Base interactions energy: -356.186 where: short stacking energy: -122.702 Base-Backbone interact. energy: -0.196 local terms energy: -123.088661 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -603.708816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.708816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.118902 (E_RNA) where: Base-Base interactions energy: -437.478 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.000 local terms energy: -166.640657 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.744 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: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -590.253646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.253646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520844 (E_RNA) where: Base-Base interactions energy: -431.563 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.002 local terms energy: -158.955617 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -588.548600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.333474 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.001 local terms energy: -151.513033 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -591.003398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.003398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.130980 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.000 local terms energy: -161.290469 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -584.123689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.123689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.331276 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.293 local terms energy: -150.107902 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -518.708089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.708089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.001488 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -143.397 Base-Backbone interact. energy: 1.815 local terms energy: -132.572338 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -555.199672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.199672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.732716 (E_RNA) where: Base-Base interactions energy: -410.136 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.668 local terms energy: -144.928422 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -502.687553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.687553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.588481 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -146.025 Base-Backbone interact. energy: 4.334 local terms energy: -121.203155 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -465.666660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.666660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.418958 (E_RNA) where: Base-Base interactions energy: -337.294 where: short stacking energy: -124.302 Base-Backbone interact. energy: -0.037 local terms energy: -134.661018 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -487.040990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.040990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.198103 (E_RNA) where: Base-Base interactions energy: -354.157 where: short stacking energy: -141.615 Base-Backbone interact. energy: -0.015 local terms energy: -140.025587 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -601.776501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.776501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940548 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.001 local terms energy: -165.126746 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.185 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -591.140286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.140286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645419 (E_RNA) where: Base-Base interactions energy: -432.203 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.001 local terms energy: -159.441285 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -590.892632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.892632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.082842 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.044 local terms energy: -157.595924 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -50.515 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: 50 Temperature: 1.050000 Total energy: -587.364401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.432695 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.646 local terms energy: -161.973961 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -49.603 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -538.927255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.927255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.771018 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -151.425 Base-Backbone interact. energy: 0.929 local terms energy: -128.799499 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -558.882760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.882760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.444405 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.159 local terms energy: -139.711316 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -541.636474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.636474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.196325 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.660 local terms energy: -134.757259 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -507.725519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.891759 (E_RNA) where: Base-Base interactions energy: -378.529 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.860 local terms energy: -129.502875 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -492.575189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.575189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.482184 (E_RNA) where: Base-Base interactions energy: -368.460 where: short stacking energy: -134.470 Base-Backbone interact. energy: -0.019 local terms energy: -125.002981 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -36.414 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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -477.796564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.796564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.676391 (E_RNA) where: Base-Base interactions energy: -346.785 where: short stacking energy: -121.060 Base-Backbone interact. energy: 2.547 local terms energy: -135.492380 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -608.476631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.476631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.712802 (E_RNA) where: Base-Base interactions energy: -445.093 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.000 local terms energy: -163.619173 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -606.945517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.945517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.560615 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.312 local terms energy: -168.146172 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -574.925574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.987767 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.015 local terms energy: -149.820103 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -529.805629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.805629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.281087 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.663 local terms energy: -128.333140 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -37.842 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -581.743265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.743265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.787860 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.002 local terms energy: -152.097563 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.272 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: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -552.882368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.882368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.328669 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -145.206 Base-Backbone interact. energy: -0.341 local terms energy: -141.467096 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -565.364265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.364265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.787644 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.005 local terms energy: -152.222784 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -500.246063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.246063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.110608 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.009 local terms energy: -125.216966 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -496.837920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.837920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.092531 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -132.519 Base-Backbone interact. energy: -0.042 local terms energy: -133.515161 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -489.625339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.625339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.650954 (E_RNA) where: Base-Base interactions energy: -362.271 where: short stacking energy: -137.673 Base-Backbone interact. energy: 4.441 local terms energy: -135.043591 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 3.026 (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: 52 Temperature: 0.900000 Total energy: -607.892363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.892363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.102183 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.004 local terms energy: -166.961439 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -601.818100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.818100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.887495 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -174.319 Base-Backbone interact. energy: -0.287 local terms energy: -163.441956 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -52.477 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: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -587.428173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891399 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.024 local terms energy: -155.566774 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -533.805216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.139878 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -136.974 Base-Backbone interact. energy: 0.282 local terms energy: -145.464330 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -587.179086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.179086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.517397 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.001 local terms energy: -163.011744 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -51.373 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -541.264223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.264223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.632567 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.097 local terms energy: -134.020165 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -563.469419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.469419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986653 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.213 local terms energy: -146.828394 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -505.561490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.561490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.320753 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.026 local terms energy: -113.461211 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -36.531 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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -506.411222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.411222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.080399 (E_RNA) where: Base-Base interactions energy: -383.133 where: short stacking energy: -136.587 Base-Backbone interact. energy: 0.695 local terms energy: -127.639295 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -495.927349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.927349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.740118 (E_RNA) where: Base-Base interactions energy: -370.627 where: short stacking energy: -128.008 Base-Backbone interact. energy: -0.498 local terms energy: -129.615125 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -611.725103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.725103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.917091 (E_RNA) where: Base-Base interactions energy: -449.057 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.001 local terms energy: -162.859830 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -52.820 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -598.483575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.483575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.615900 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.122 local terms energy: -163.189767 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.384 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: 53 Temperature: 1.000000 Total energy: -584.388121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.388121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563762 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.281 local terms energy: -157.912563 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -583.469505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.469505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.609445 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.280 local terms energy: -156.500463 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -49.359 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: 53 Temperature: 1.100000 Total energy: -527.922511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.922511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.353627 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -143.265 Base-Backbone interact. energy: 0.088 local terms energy: -147.769267 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -559.841814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.841814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.275180 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.024 local terms energy: -156.745102 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -550.902449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.902449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.297826 (E_RNA) where: Base-Base interactions energy: -406.647 where: short stacking energy: -148.030 Base-Backbone interact. energy: -0.610 local terms energy: -144.041372 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -497.306486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.306486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.541782 (E_RNA) where: Base-Base interactions energy: -372.883 where: short stacking energy: -132.875 Base-Backbone interact. energy: 1.377 local terms energy: -127.036116 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -518.881782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.881782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.966119 (E_RNA) where: Base-Base interactions energy: -393.983 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.044 local terms energy: -125.939103 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -476.789969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.789969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.380754 (E_RNA) where: Base-Base interactions energy: -354.874 where: short stacking energy: -137.927 Base-Backbone interact. energy: -1.246 local terms energy: -126.261062 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 5.591 (S_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: -597.388455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.873575 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.243 local terms energy: -159.588046 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -51.871 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -590.768100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.768100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.485261 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.457 local terms energy: -157.370709 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -596.608272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.835752 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.001 local terms energy: -159.135942 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -50.610 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -589.793772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.190141 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.003 local terms energy: -166.012892 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -51.234 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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -558.641214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777546 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.002 local terms energy: -142.707706 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -512.515659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.867429 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -142.412 Base-Backbone interact. energy: 3.629 local terms energy: -128.337562 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -537.601452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.601452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.143748 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -145.498 Base-Backbone interact. energy: -1.235 local terms energy: -136.128671 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -513.406352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.406352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.965360 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.518 local terms energy: -130.612456 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -493.422393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.422393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.415691 (E_RNA) where: Base-Base interactions energy: -357.363 where: short stacking energy: -129.919 Base-Backbone interact. energy: 0.088 local terms energy: -138.140639 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -468.862764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.862764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.451905 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -137.795 Base-Backbone interact. energy: -1.456 local terms energy: -127.804139 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 7.589 (S_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: -603.318577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.713508 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.041 local terms energy: -169.064499 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -610.337734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.337734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.524126 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.001 local terms energy: -170.060096 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -583.125654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.125654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.433988 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.041 local terms energy: -152.209528 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -594.293312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424752 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.005 local terms energy: -161.074927 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -567.982264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333751 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.002 local terms energy: -152.019277 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -556.519399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.519399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.626433 (E_RNA) where: Base-Base interactions energy: -414.685 where: short stacking energy: -164.659 Base-Backbone interact. energy: -1.337 local terms energy: -143.716637 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -515.032393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.032393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.629895 (E_RNA) where: Base-Base interactions energy: -385.959 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.760 local terms energy: -133.911092 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -500.137435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.137435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.756762 (E_RNA) where: Base-Base interactions energy: -367.271 where: short stacking energy: -132.384 Base-Backbone interact. energy: -0.143 local terms energy: -136.343091 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 3.619 (S_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: 55 Temperature: 1.300000 Total energy: -488.869374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.869374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.419566 (E_RNA) where: Base-Base interactions energy: -362.851 where: short stacking energy: -131.705 Base-Backbone interact. energy: -0.897 local terms energy: -131.974329 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 6.550 (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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -488.191028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.191028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.112463 (E_RNA) where: Base-Base interactions energy: -367.098 where: short stacking energy: -140.198 Base-Backbone interact. energy: -1.393 local terms energy: -122.621409 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -599.793214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.793214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.902514 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.002 local terms energy: -157.354423 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -594.754759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.207703 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.076 local terms energy: -160.061379 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -589.681710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257043 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.003 local terms energy: -158.676704 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.443 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -578.938604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.938604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.380020 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -166.078 Base-Backbone interact. energy: 0.405 local terms energy: -155.555290 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -563.036726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.036726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098631 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.157 local terms energy: -145.575240 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -539.740723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.740723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482895 (E_RNA) where: Base-Base interactions energy: -403.239 where: short stacking energy: -145.244 Base-Backbone interact. energy: -0.435 local terms energy: -136.809103 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -41.993 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: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -519.561514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.561514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.745467 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -131.390 Base-Backbone interact. energy: -0.388 local terms energy: -140.230053 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -494.467744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.467744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.942020 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -135.920 Base-Backbone interact. energy: 0.258 local terms energy: -129.641139 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -37.654 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: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -497.683828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.683828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.320490 (E_RNA) where: Base-Base interactions energy: -375.012 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.270 local terms energy: -123.038624 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -41.717 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -481.386720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.386720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.129477 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -131.427 Base-Backbone interact. energy: 2.806 local terms energy: -128.824965 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -617.954480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.954480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.236153 (E_RNA) where: Base-Base interactions energy: -449.100 where: short stacking energy: -177.624 Base-Backbone interact. energy: -0.002 local terms energy: -169.133860 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -600.133102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.133102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.659926 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.001 local terms energy: -164.790967 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -52.590 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -593.875077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197899 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.003 local terms energy: -163.351604 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -568.631920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.631920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785028 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.003 local terms energy: -146.941366 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -571.553493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.553493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786233 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.016 local terms energy: -154.603754 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -47.400 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -523.519737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.519737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.618170 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.597 local terms energy: -137.208591 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 6.098 (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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -528.711034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.711034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.719616 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.343 local terms energy: -141.859238 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -497.563892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.563892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.589733 (E_RNA) where: Base-Base interactions energy: -367.864 where: short stacking energy: -131.866 Base-Backbone interact. energy: -0.004 local terms energy: -131.722328 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 2.026 (S_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: 57 Temperature: 1.300000 Total energy: -481.678143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.678143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.309320 (E_RNA) where: Base-Base interactions energy: -357.217 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.107 local terms energy: -129.986226 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 5.631 (S_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: 57 Temperature: 1.350000 Total energy: -487.750805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.750805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.763894 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -134.896 Base-Backbone interact. energy: -1.048 local terms energy: -125.534226 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -607.506266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.506266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.588402 (E_RNA) where: Base-Base interactions energy: -430.876 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.001 local terms energy: -176.710944 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -53.939 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -593.950849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.297116 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.122 local terms energy: -159.070797 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -605.658283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.658283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.060322 (E_RNA) where: Base-Base interactions energy: -447.774 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.000 local terms energy: -158.285987 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -575.285467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.285467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.473188 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.004 local terms energy: -150.627337 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -565.142939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.142939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624097 (E_RNA) where: Base-Base interactions energy: -416.328 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.002 local terms energy: -149.294875 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.792 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -539.257885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.490612 (E_RNA) where: Base-Base interactions energy: -389.826 where: short stacking energy: -144.499 Base-Backbone interact. energy: -0.225 local terms energy: -150.440554 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -504.819974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.819974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.582014 (E_RNA) where: Base-Base interactions energy: -375.331 where: short stacking energy: -144.782 Base-Backbone interact. energy: 5.284 local terms energy: -138.220020 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -515.546232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.546232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.070982 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -143.857 Base-Backbone interact. energy: -0.431 local terms energy: -121.831905 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -499.596439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.596439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.903525 (E_RNA) where: Base-Base interactions energy: -369.736 where: short stacking energy: -137.013 Base-Backbone interact. energy: 0.907 local terms energy: -136.074900 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -39.957 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: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -475.028799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.028799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742046 (E_RNA) where: Base-Base interactions energy: -359.849 where: short stacking energy: -131.855 Base-Backbone interact. energy: -0.028 local terms energy: -118.864767 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -616.256574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.256574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.617988 (E_RNA) where: Base-Base interactions energy: -447.367 where: short stacking energy: -176.043 Base-Backbone interact. energy: -0.001 local terms energy: -169.249929 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -598.247746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.247746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550477 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.053 local terms energy: -163.328943 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -581.111741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.111741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.288561 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.001 local terms energy: -153.757708 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -578.233877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.233877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.487836 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.002 local terms energy: -159.876831 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -575.500392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.500392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848236 (E_RNA) where: Base-Base interactions energy: -420.804 where: short stacking energy: -161.199 Base-Backbone interact. energy: 0.389 local terms energy: -155.433467 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -50.837 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -508.550452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.550452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.619890 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.403 local terms energy: -133.573662 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -524.621140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.621140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.727572 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -147.630 Base-Backbone interact. energy: 5.119 local terms energy: -127.809474 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -499.124578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.124578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.163247 (E_RNA) where: Base-Base interactions energy: -381.155 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.408 local terms energy: -119.642169 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -518.625146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.625146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.325469 (E_RNA) where: Base-Base interactions energy: -392.160 where: short stacking energy: -137.981 Base-Backbone interact. energy: 1.006 local terms energy: -128.172078 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -468.976796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.976796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.837518 (E_RNA) where: Base-Base interactions energy: -359.263 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.165 local terms energy: -113.409165 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 3.861 (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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -599.947606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.947606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082769 (E_RNA) where: Base-Base interactions energy: -435.889 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.123 local terms energy: -164.732372 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -603.052026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.728392 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.124 local terms energy: -160.092109 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -597.220518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.220518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.877215 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.001 local terms energy: -158.132530 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -573.457340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.457340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663455 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -162.562 Base-Backbone interact. energy: 0.036 local terms energy: -145.553243 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -577.797522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.797522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.996307 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.193 local terms energy: -153.077583 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -521.246139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.246139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.734762 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -138.276 Base-Backbone interact. energy: 3.214 local terms energy: -144.067232 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -535.661474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.661474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.391926 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.133 local terms energy: -138.420184 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -511.573285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.573285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.361847 (E_RNA) where: Base-Base interactions energy: -384.995 where: short stacking energy: -140.918 Base-Backbone interact. energy: 0.841 local terms energy: -129.207565 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -512.048532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.048532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.785018 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -141.571 Base-Backbone interact. energy: -0.307 local terms energy: -122.226349 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -40.599 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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -462.623940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.623940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.107204 (E_RNA) where: Base-Base interactions energy: -357.561 where: short stacking energy: -127.578 Base-Backbone interact. energy: 0.534 local terms energy: -107.080691 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -597.816600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195204 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.002 local terms energy: -160.750907 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -604.990767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.990767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.194210 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.003 local terms energy: -161.628966 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -49.467 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: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -591.891185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.891185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171018 (E_RNA) where: Base-Base interactions energy: -438.305 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.002 local terms energy: -153.864257 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -50.085 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: 61 Temperature: 1.050000 Total energy: -574.582445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.582445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.702510 (E_RNA) where: Base-Base interactions energy: -417.631 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.028 local terms energy: -157.872741 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -567.564738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.564738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705290 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.001 local terms energy: -147.911735 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -508.444385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.444385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.238714 (E_RNA) where: Base-Base interactions energy: -383.661 where: short stacking energy: -141.348 Base-Backbone interact. energy: 4.144 local terms energy: -130.721586 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -516.255940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.255940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.397033 (E_RNA) where: Base-Base interactions energy: -385.133 where: short stacking energy: -140.054 Base-Backbone interact. energy: -1.104 local terms energy: -133.159871 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -502.606705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.606705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.237756 (E_RNA) where: Base-Base interactions energy: -379.058 where: short stacking energy: -144.220 Base-Backbone interact. energy: -0.170 local terms energy: -130.009798 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -507.586583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.586583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.920204 (E_RNA) where: Base-Base interactions energy: -384.397 where: short stacking energy: -138.801 Base-Backbone interact. energy: 2.573 local terms energy: -127.096259 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -473.458172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.458172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.627676 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -138.098 Base-Backbone interact. energy: -1.498 local terms energy: -115.531192 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -607.546548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.546548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.743320 (E_RNA) where: Base-Base interactions energy: -442.248 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.003 local terms energy: -165.492044 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -603.771154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.771154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.009997 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.000 local terms energy: -164.874087 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -593.752183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.752183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.114171 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.003 local terms energy: -155.870291 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -48.909 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -570.531480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095961 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.002 local terms energy: -150.570681 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -584.015530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.015530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058429 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.295 local terms energy: -156.537714 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.720 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: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -511.007968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.007968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850277 (E_RNA) where: Base-Base interactions energy: -382.782 where: short stacking energy: -144.689 Base-Backbone interact. energy: 0.805 local terms energy: -130.873729 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -506.981586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.981586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.403113 (E_RNA) where: Base-Base interactions energy: -369.994 where: short stacking energy: -136.101 Base-Backbone interact. energy: -0.203 local terms energy: -139.206065 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 2.422 (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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -501.544960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.544960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.119640 (E_RNA) where: Base-Base interactions energy: -381.559 where: short stacking energy: -138.007 Base-Backbone interact. energy: 1.034 local terms energy: -121.594433 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -40.330 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: 62 Temperature: 1.300000 Total energy: -504.684791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.684791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.704435 (E_RNA) where: Base-Base interactions energy: -381.488 where: short stacking energy: -135.346 Base-Backbone interact. energy: 0.942 local terms energy: -126.157823 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -483.664849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.664849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.044261 (E_RNA) where: Base-Base interactions energy: -365.158 where: short stacking energy: -132.705 Base-Backbone interact. energy: 0.993 local terms energy: -121.879945 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -607.918771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.110302 (E_RNA) where: Base-Base interactions energy: -449.568 where: short stacking energy: -176.297 Base-Backbone interact. energy: -0.001 local terms energy: -158.542001 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.703 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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -596.261819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.261819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.809667 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.001 local terms energy: -163.679976 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -596.449524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.595858 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.001 local terms energy: -160.109588 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -581.038736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.038736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488749 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.027 local terms energy: -163.869282 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -571.941163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.653243 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.125 local terms energy: -146.241132 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -527.164633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.164633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.906948 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -139.855 Base-Backbone interact. energy: -0.141 local terms energy: -145.698742 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -536.387407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.387407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.400185 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -149.711 Base-Backbone interact. energy: 0.671 local terms energy: -141.927034 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 4.013 (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: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -503.635349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.635349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.033040 (E_RNA) where: Base-Base interactions energy: -372.708 where: short stacking energy: -138.802 Base-Backbone interact. energy: 1.439 local terms energy: -133.763976 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -498.368212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.368212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.598189 (E_RNA) where: Base-Base interactions energy: -373.582 where: short stacking energy: -138.942 Base-Backbone interact. energy: 6.214 local terms energy: -132.230296 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -459.089868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.089868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.261080 (E_RNA) where: Base-Base interactions energy: -347.589 where: short stacking energy: -125.756 Base-Backbone interact. energy: 0.518 local terms energy: -114.189623 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -607.096856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.096856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.343491 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.197 local terms energy: -165.389278 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -51.400 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: 64 Temperature: 0.950000 Total energy: -604.927741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.047024 (E_RNA) where: Base-Base interactions energy: -440.068 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.131 local terms energy: -164.848670 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -587.929555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.156119 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.001 local terms energy: -156.952269 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -577.998446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.998446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.293927 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.004 local terms energy: -148.939764 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -578.251971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494043 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.002 local terms energy: -157.398853 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -508.508212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.508212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.267147 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.528 local terms energy: -126.469144 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -526.502751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.502751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.675993 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.143 local terms energy: -145.070955 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -45.189 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: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -505.002129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.002129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.035303 (E_RNA) where: Base-Base interactions energy: -371.619 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.912 local terms energy: -133.504833 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -478.493296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.493296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.864100 (E_RNA) where: Base-Base interactions energy: -368.701 where: short stacking energy: -135.277 Base-Backbone interact. energy: 0.976 local terms energy: -114.139054 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -467.644081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.644081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.490025 (E_RNA) where: Base-Base interactions energy: -342.408 where: short stacking energy: -129.105 Base-Backbone interact. energy: 0.847 local terms energy: -128.928625 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -609.824329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.824329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.867015 (E_RNA) where: Base-Base interactions energy: -441.968 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.002 local terms energy: -168.128510 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -600.423968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.423968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.564568 (E_RNA) where: Base-Base interactions energy: -438.819 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.124 local terms energy: -161.621935 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -51.045 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: 65 Temperature: 1.000000 Total energy: -594.996769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153983 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -165.083 Base-Backbone interact. energy: 0.001 local terms energy: -162.790184 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -580.989383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.989383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191549 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.122 local terms energy: -155.107263 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -567.810166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.810166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199258 (E_RNA) where: Base-Base interactions energy: -426.485 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.011 local terms energy: -146.934268 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -544.673989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.253819 (E_RNA) where: Base-Base interactions energy: -411.281 where: short stacking energy: -153.761 Base-Backbone interact. energy: 2.604 local terms energy: -136.576801 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -504.929308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.929308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.351551 (E_RNA) where: Base-Base interactions energy: -385.330 where: short stacking energy: -148.252 Base-Backbone interact. energy: 2.554 local terms energy: -126.037334 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 3.422 (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: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -489.829881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.829881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.975363 (E_RNA) where: Base-Base interactions energy: -365.903 where: short stacking energy: -129.124 Base-Backbone interact. energy: 0.108 local terms energy: -126.179717 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -504.263904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.263904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.080339 (E_RNA) where: Base-Base interactions energy: -372.740 where: short stacking energy: -139.960 Base-Backbone interact. energy: 0.914 local terms energy: -137.253962 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -476.545635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.545635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.808648 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -132.596 Base-Backbone interact. energy: -0.122 local terms energy: -112.277499 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 3.263 (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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -603.611746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.882338 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.002 local terms energy: -166.601190 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -594.890893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.890893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050958 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.001 local terms energy: -154.606109 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -589.923947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196982 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.000 local terms energy: -160.858964 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -585.606040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190227 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.001 local terms energy: -162.386538 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.432 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: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -579.360436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.360436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.537907 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.002 local terms energy: -152.420021 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -543.430576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.430576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910519 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.720 local terms energy: -137.976280 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -43.697 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: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -515.067198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.067198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.125076 (E_RNA) where: Base-Base interactions energy: -381.572 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.878 local terms energy: -135.960531 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -495.562778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.562778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.258529 (E_RNA) where: Base-Base interactions energy: -370.746 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.096 local terms energy: -126.416240 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 1.696 (S_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: 66 Temperature: 1.300000 Total energy: -489.203758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.683445 (E_RNA) where: Base-Base interactions energy: -365.319 where: short stacking energy: -126.792 Base-Backbone interact. energy: -0.573 local terms energy: -123.791796 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -37.317 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: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -489.933793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.933793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.821867 (E_RNA) where: Base-Base interactions energy: -361.361 where: short stacking energy: -135.559 Base-Backbone interact. energy: -0.271 local terms energy: -130.189938 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -602.528574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798328 (E_RNA) where: Base-Base interactions energy: -443.251 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.009 local terms energy: -159.538849 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -594.297756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.297756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.632424 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.027 local terms energy: -159.584120 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.917 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.019327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.019327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649347 (E_RNA) where: Base-Base interactions energy: -436.702 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.297 local terms energy: -154.649861 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -583.329020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108074 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.015 local terms energy: -148.212559 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -571.834940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.834940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.119726 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.002 local terms energy: -154.523701 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -524.750733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.750733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.779492 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -142.793 Base-Backbone interact. energy: -0.096 local terms energy: -137.017031 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -539.917350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.917350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.369739 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -151.616 Base-Backbone interact. energy: -1.552 local terms energy: -136.182544 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -44.171 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: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -509.189211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.189211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.182137 (E_RNA) where: Base-Base interactions energy: -367.343 where: short stacking energy: -128.100 Base-Backbone interact. energy: -1.709 local terms energy: -143.130430 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -477.811362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.811362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.525122 (E_RNA) where: Base-Base interactions energy: -359.258 where: short stacking energy: -130.648 Base-Backbone interact. energy: 0.377 local terms energy: -120.644368 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -471.733297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.733297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.738801 (E_RNA) where: Base-Base interactions energy: -358.651 where: short stacking energy: -127.956 Base-Backbone interact. energy: 3.753 local terms energy: -120.841489 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -608.323719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.323719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.846565 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.009 local terms energy: -167.366107 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -598.046518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.046518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.331668 (E_RNA) where: Base-Base interactions energy: -436.254 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.012 local terms energy: -162.064953 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.545 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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -591.296755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.499258 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.002 local terms energy: -160.694283 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -583.449769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.449769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.583652 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.003 local terms energy: -151.761084 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.454 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: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -576.128102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.128102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.975069 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.008 local terms energy: -148.899985 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -518.244517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.244517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.643286 (E_RNA) where: Base-Base interactions energy: -388.424 where: short stacking energy: -136.549 Base-Backbone interact. energy: 2.945 local terms energy: -133.987732 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -535.234834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.234834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.745110 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -148.076 Base-Backbone interact. energy: -1.171 local terms energy: -137.425076 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -45.270 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: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -496.315500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.087853 (E_RNA) where: Base-Base interactions energy: -363.330 where: short stacking energy: -129.224 Base-Backbone interact. energy: -1.034 local terms energy: -133.723976 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -498.728043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.728043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.404227 (E_RNA) where: Base-Base interactions energy: -368.640 where: short stacking energy: -137.757 Base-Backbone interact. energy: 0.528 local terms energy: -133.292263 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -484.478299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.478299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.565322 (E_RNA) where: Base-Base interactions energy: -361.915 where: short stacking energy: -131.782 Base-Backbone interact. energy: 2.084 local terms energy: -129.734875 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -605.391382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.391382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535348 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.011 local terms energy: -166.732290 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -591.620769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.620769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.101692 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.000 local terms energy: -158.366514 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -596.900543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.199401 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.000 local terms energy: -167.615371 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -570.233428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.233428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.274900 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -160.731 Base-Backbone interact. energy: 0.259 local terms energy: -155.510101 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -577.448513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661052 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.002 local terms energy: -157.166496 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.909 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: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -527.045260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.204719 (E_RNA) where: Base-Base interactions energy: -392.084 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.388 local terms energy: -138.296263 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 3.159 (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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -528.423747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.423747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.815679 (E_RNA) where: Base-Base interactions energy: -400.167 where: short stacking energy: -146.537 Base-Backbone interact. energy: 0.236 local terms energy: -131.884794 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -516.355614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.355614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.890341 (E_RNA) where: Base-Base interactions energy: -382.117 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.232 local terms energy: -135.541288 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -41.155 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -503.013687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.013687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.584622 (E_RNA) where: Base-Base interactions energy: -376.193 where: short stacking energy: -131.243 Base-Backbone interact. energy: -0.918 local terms energy: -129.473641 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -487.099923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.099923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.633550 (E_RNA) where: Base-Base interactions energy: -367.447 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.147 local terms energy: -122.039565 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -594.685964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.685964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124079 (E_RNA) where: Base-Base interactions energy: -435.077 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.007 local terms energy: -160.039982 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.233 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -597.421478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.421478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.786749 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.001 local terms energy: -155.023846 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -596.228148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.228148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.530470 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.000 local terms energy: -164.258918 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.346 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -581.642915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.642915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111889 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -162.653 Base-Backbone interact. energy: 0.664 local terms energy: -159.056354 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -572.475746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.475746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455983 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.373 local terms energy: -167.462482 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -522.927622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.927622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.078092 (E_RNA) where: Base-Base interactions energy: -382.971 where: short stacking energy: -141.723 Base-Backbone interact. energy: 0.638 local terms energy: -144.310859 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -511.589625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.589625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.209321 (E_RNA) where: Base-Base interactions energy: -376.124 where: short stacking energy: -137.705 Base-Backbone interact. energy: 0.614 local terms energy: -138.699675 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -530.001350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.001350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.722702 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.319 local terms energy: -135.592137 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -40.137 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -484.897397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.897397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.867981 (E_RNA) where: Base-Base interactions energy: -363.385 where: short stacking energy: -137.057 Base-Backbone interact. energy: -0.250 local terms energy: -122.232830 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -34.668 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: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -462.521626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.521626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.378389 (E_RNA) where: Base-Base interactions energy: -344.325 where: short stacking energy: -109.774 Base-Backbone interact. energy: -1.402 local terms energy: -118.650580 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -602.911389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.141241 (E_RNA) where: Base-Base interactions energy: -431.107 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.003 local terms energy: -172.031062 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.988 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -603.832096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.832096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.194092 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.004 local terms energy: -166.957908 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -51.365 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -594.397269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.397269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.867484 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.000 local terms energy: -158.770742 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -589.079423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.079423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674159 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -162.706 Base-Backbone interact. energy: 0.429 local terms energy: -156.008676 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.288 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: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -584.089946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.827886 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.041 local terms energy: -160.113497 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -525.034890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.034890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.350514 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.836 local terms energy: -137.282066 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -515.045122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.045122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.264492 (E_RNA) where: Base-Base interactions energy: -380.596 where: short stacking energy: -139.283 Base-Backbone interact. energy: 1.159 local terms energy: -136.827834 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -520.550504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.550504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.140666 (E_RNA) where: Base-Base interactions energy: -388.655 where: short stacking energy: -141.632 Base-Backbone interact. energy: -0.024 local terms energy: -132.461520 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -478.284106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.284106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.192669 (E_RNA) where: Base-Base interactions energy: -362.261 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.334 local terms energy: -116.597200 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -34.614 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: 71 Temperature: 1.350000 Total energy: -473.849928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.849928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.196182 (E_RNA) where: Base-Base interactions energy: -358.057 where: short stacking energy: -128.381 Base-Backbone interact. energy: 0.401 local terms energy: -117.540391 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -38.648 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: 72 Temperature: 0.900000 Total energy: -601.987740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190857 (E_RNA) where: Base-Base interactions energy: -446.280 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.001 local terms energy: -155.909593 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -52.075 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: 72 Temperature: 0.950000 Total energy: -594.099095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.099095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.551156 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.001 local terms energy: -162.049564 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -584.660943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.660943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.846904 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.123 local terms energy: -160.620340 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -589.947886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.947886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188830 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.001 local terms energy: -155.875089 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -573.221445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.221445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.442978 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.000 local terms energy: -149.522687 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -534.661113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.661113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.149720 (E_RNA) where: Base-Base interactions energy: -394.983 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.126 local terms energy: -140.041224 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -521.856891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.856891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058037 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.353 local terms energy: -137.766953 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -501.298823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.298823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.936647 (E_RNA) where: Base-Base interactions energy: -365.811 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.946 local terms energy: -137.180342 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -38.335 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: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -473.982571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.982571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.100655 (E_RNA) where: Base-Base interactions energy: -335.230 where: short stacking energy: -126.980 Base-Backbone interact. energy: 1.888 local terms energy: -143.758397 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -491.390399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.390399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.244503 (E_RNA) where: Base-Base interactions energy: -370.380 where: short stacking energy: -137.983 Base-Backbone interact. energy: -1.079 local terms energy: -120.785232 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -602.837454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.837454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.100402 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.239 local terms energy: -164.763274 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -600.003594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.074706 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.010 local terms energy: -161.674772 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -590.823615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.823615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467958 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.042 local terms energy: -159.280377 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -582.403673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.403673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908653 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.002 local terms energy: -147.131216 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -50.535 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: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -576.303256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.585772 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.213 local terms energy: -154.661781 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.665 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -534.182769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.182769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.234663 (E_RNA) where: Base-Base interactions energy: -399.350 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.025 local terms energy: -137.943469 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 3.052 (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: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -522.532481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.532481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.567876 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -140.192 Base-Backbone interact. energy: 2.931 local terms energy: -148.492699 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -493.704551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.704551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.504648 (E_RNA) where: Base-Base interactions energy: -370.226 where: short stacking energy: -136.236 Base-Backbone interact. energy: -0.186 local terms energy: -124.092413 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -40.098 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -512.690607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.690607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.733635 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -137.156 Base-Backbone interact. energy: 0.895 local terms energy: -131.639674 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 4.043 (S_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: -480.628639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.628639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.941301 (E_RNA) where: Base-Base interactions energy: -361.561 where: short stacking energy: -135.569 Base-Backbone interact. energy: -0.484 local terms energy: -119.896757 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -597.245241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.526626 (E_RNA) where: Base-Base interactions energy: -437.189 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.001 local terms energy: -161.870922 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -594.984035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.984035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542372 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.001 local terms energy: -155.612825 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -594.988632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.988632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080033 (E_RNA) where: Base-Base interactions energy: -442.833 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.005 local terms energy: -152.242510 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -582.114934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813050 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.002 local terms energy: -154.832110 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -588.345790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.345790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.604117 (E_RNA) where: Base-Base interactions energy: -437.294 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.007 local terms energy: -151.302376 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -546.838752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.838752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.054731 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.072 local terms energy: -140.411359 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -526.607917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868362 (E_RNA) where: Base-Base interactions energy: -392.086 where: short stacking energy: -141.922 Base-Backbone interact. energy: -1.075 local terms energy: -133.707879 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -37.050 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: 74 Temperature: 1.250000 Total energy: -500.053424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.053424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.771299 (E_RNA) where: Base-Base interactions energy: -379.295 where: short stacking energy: -136.372 Base-Backbone interact. energy: 0.106 local terms energy: -128.581875 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -487.366333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.366333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.098829 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.413 local terms energy: -133.205388 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -475.723756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.723756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345381 (E_RNA) where: Base-Base interactions energy: -358.134 where: short stacking energy: -123.264 Base-Backbone interact. energy: -0.576 local terms energy: -118.635197 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -597.896251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005796 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.001 local terms energy: -168.883114 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -592.538622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.538622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.276166 (E_RNA) where: Base-Base interactions energy: -433.500 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.010 local terms energy: -159.766851 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -589.098991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427649 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.001 local terms energy: -156.763487 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -588.372389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934603 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.001 local terms energy: -159.569107 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.562 (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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -590.278868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.453051 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.757 local terms energy: -160.100175 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -510.901389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.901389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.948636 (E_RNA) where: Base-Base interactions energy: -379.395 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.287 local terms energy: -133.266126 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -548.722129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.722129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.019947 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.002 local terms energy: -144.117059 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -500.165979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.165979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.373293 (E_RNA) where: Base-Base interactions energy: -371.028 where: short stacking energy: -134.061 Base-Backbone interact. energy: -0.339 local terms energy: -132.006053 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -37.350 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: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -495.044629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.044629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.674811 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -135.484 Base-Backbone interact. energy: -0.514 local terms energy: -128.673353 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -477.415926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.415926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.364291 (E_RNA) where: Base-Base interactions energy: -359.968 where: short stacking energy: -128.953 Base-Backbone interact. energy: 1.740 local terms energy: -120.136129 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -33.848 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: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -605.406176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.406176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.528809 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.002 local terms energy: -167.772745 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -583.741857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.741857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.789711 (E_RNA) where: Base-Base interactions energy: -438.195 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.005 local terms energy: -145.589134 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -591.172325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.172325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.455067 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.001 local terms energy: -156.099118 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.958 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: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -587.109596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.336966 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.124 local terms energy: -157.162329 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -578.138076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.138076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.582352 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.008 local terms energy: -160.307470 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -533.106160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.106160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.370993 (E_RNA) where: Base-Base interactions energy: -397.620 where: short stacking energy: -145.612 Base-Backbone interact. energy: 1.983 local terms energy: -137.734643 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -37.814 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -542.361357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.787553 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.312 local terms energy: -138.257633 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -502.447935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.447935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.400805 (E_RNA) where: Base-Base interactions energy: -379.079 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.165 local terms energy: -124.157182 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -35.588 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: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -506.725131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.725131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.062541 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.115 local terms energy: -130.160262 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -490.683712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.683712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.213391 (E_RNA) where: Base-Base interactions energy: -366.132 where: short stacking energy: -129.825 Base-Backbone interact. energy: 1.588 local terms energy: -130.669193 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -599.415508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.599998 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.001 local terms energy: -168.586924 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -581.936713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461518 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.157 local terms energy: -157.220150 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.899 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: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -586.527279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092229 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.587 local terms energy: -161.758846 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.467 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -589.409596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892129 (E_RNA) where: Base-Base interactions energy: -428.076 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.000 local terms energy: -161.815470 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -51.348 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -578.275103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.275103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.514897 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.000 local terms energy: -148.396718 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -554.415640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.415640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969816 (E_RNA) where: Base-Base interactions energy: -403.377 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.017 local terms energy: -151.575861 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -514.953408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.953408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.243963 (E_RNA) where: Base-Base interactions energy: -378.851 where: short stacking energy: -135.329 Base-Backbone interact. energy: 7.084 local terms energy: -143.476897 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -491.304210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.304210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.284449 (E_RNA) where: Base-Base interactions energy: -365.673 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.329 local terms energy: -128.282663 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -490.029886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.029886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.503670 (E_RNA) where: Base-Base interactions energy: -370.823 where: short stacking energy: -131.099 Base-Backbone interact. energy: -0.485 local terms energy: -122.195200 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 3.474 (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: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -472.980131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.980131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.600772 (E_RNA) where: Base-Base interactions energy: -363.988 where: short stacking energy: -134.144 Base-Backbone interact. energy: 1.353 local terms energy: -111.965587 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -607.032704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.032704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.243265 (E_RNA) where: Base-Base interactions energy: -445.489 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.001 local terms energy: -162.670527 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -590.641559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.641559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.741844 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.001 local terms energy: -157.089413 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.269 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -598.320194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.320194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684379 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.001 local terms energy: -168.273240 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -583.280012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.280012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677512 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.001 local terms energy: -150.347183 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -554.593210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.593210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.724613 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.270 local terms energy: -146.665857 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -571.034269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.185923 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.001 local terms energy: -146.978348 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -517.739927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.739927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.767863 (E_RNA) where: Base-Base interactions energy: -389.163 where: short stacking energy: -138.775 Base-Backbone interact. energy: 5.948 local terms energy: -136.552116 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -503.341748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.341748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.999062 (E_RNA) where: Base-Base interactions energy: -367.955 where: short stacking energy: -127.394 Base-Backbone interact. energy: 0.659 local terms energy: -136.702737 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -489.087781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.087781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.705522 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -133.772 Base-Backbone interact. energy: 2.864 local terms energy: -130.753054 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -498.281521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.281521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.163434 (E_RNA) where: Base-Base interactions energy: -379.374 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.456 local terms energy: -119.333366 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -36.252 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: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -597.074405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.074405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.151452 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.002 local terms energy: -161.343685 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -600.753158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.753158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.943737 (E_RNA) where: Base-Base interactions energy: -448.701 where: short stacking energy: -174.319 Base-Backbone interact. energy: -0.001 local terms energy: -152.241486 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -578.834450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.955976 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.004 local terms energy: -147.275836 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -571.140136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.934268 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.426 local terms energy: -155.395398 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -43.444 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: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -580.497049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.497049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.868257 (E_RNA) where: Base-Base interactions energy: -426.987 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.002 local terms energy: -153.913664 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -568.728110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.728110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028377 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.344 local terms energy: -145.900326 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -521.367744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.367744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.426222 (E_RNA) where: Base-Base interactions energy: -393.425 where: short stacking energy: -147.113 Base-Backbone interact. energy: 0.974 local terms energy: -130.975390 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -501.082983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.082983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.033094 (E_RNA) where: Base-Base interactions energy: -386.074 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.898 local terms energy: -115.062013 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -474.860576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.860576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.174549 (E_RNA) where: Base-Base interactions energy: -354.528 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.850 local terms energy: -125.797137 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 6.314 (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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -497.392870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.392870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.725789 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -143.935 Base-Backbone interact. energy: -0.233 local terms energy: -121.969900 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -601.430679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.533206 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.590 local terms energy: -167.368051 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -600.264052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.264052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653829 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.006 local terms energy: -169.738504 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -582.257478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.257478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.719242 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.025 local terms energy: -155.404069 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -563.416196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.416196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.438553 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.089 local terms energy: -152.250373 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -573.006046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.006046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181605 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.001 local terms energy: -145.440870 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -572.014143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335347 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.002 local terms energy: -149.141166 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -46.553 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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -514.687275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.687275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998276 (E_RNA) where: Base-Base interactions energy: -375.711 where: short stacking energy: -138.691 Base-Backbone interact. energy: 1.875 local terms energy: -144.161925 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 3.311 (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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -489.722813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.722813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.538640 (E_RNA) where: Base-Base interactions energy: -367.261 where: short stacking energy: -133.942 Base-Backbone interact. energy: 0.111 local terms energy: -123.389163 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -36.969 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -508.003884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.003884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.282363 (E_RNA) where: Base-Base interactions energy: -377.020 where: short stacking energy: -137.204 Base-Backbone interact. energy: 1.208 local terms energy: -134.470487 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -451.876344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.876344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.206897 (E_RNA) where: Base-Base interactions energy: -340.994 where: short stacking energy: -119.628 Base-Backbone interact. energy: -1.122 local terms energy: -119.091638 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 9.331 (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: 81 Temperature: 0.900000 Total energy: -603.625804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.625804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.857163 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.084 local terms energy: -167.684233 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -600.111425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.111425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.519559 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.005 local terms energy: -162.796845 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.854 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: 81 Temperature: 1.000000 Total energy: -576.710704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.710704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019373 (E_RNA) where: Base-Base interactions energy: -418.051 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.001 local terms energy: -159.967056 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -584.366529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528227 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.001 local terms energy: -160.685447 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -565.546285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.546285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.842387 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.177 local terms energy: -154.802169 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -45.067 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: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -571.884617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.884617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.178041 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.002 local terms energy: -149.359045 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -497.568690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.568690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.432151 (E_RNA) where: Base-Base interactions energy: -362.792 where: short stacking energy: -133.670 Base-Backbone interact. energy: -0.009 local terms energy: -136.631488 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 1.863 (S_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: 81 Temperature: 1.250000 Total energy: -498.806179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.806179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.726458 (E_RNA) where: Base-Base interactions energy: -368.670 where: short stacking energy: -135.371 Base-Backbone interact. energy: 1.110 local terms energy: -134.166255 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -477.564707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.564707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.300495 (E_RNA) where: Base-Base interactions energy: -353.330 where: short stacking energy: -127.161 Base-Backbone interact. energy: -1.077 local terms energy: -127.894360 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 4.736 (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: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -474.650688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.650688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.921112 (E_RNA) where: Base-Base interactions energy: -349.998 where: short stacking energy: -129.020 Base-Backbone interact. energy: 6.110 local terms energy: -133.631121 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -605.554730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.554730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848049 (E_RNA) where: Base-Base interactions energy: -443.353 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.043 local terms energy: -162.636773 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -601.020544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.020544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.267142 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.001 local terms energy: -163.095440 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -592.133914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.133914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.491471 (E_RNA) where: Base-Base interactions energy: -438.996 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.002 local terms energy: -153.493674 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -576.108243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.108243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.485416 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.008 local terms energy: -146.295418 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -563.102660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.102660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.299226 (E_RNA) where: Base-Base interactions energy: -408.474 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.007 local terms energy: -154.817791 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -45.045 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: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -569.918714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.918714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168810 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.003 local terms energy: -150.448701 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -514.702932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.702932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.941396 (E_RNA) where: Base-Base interactions energy: -380.541 where: short stacking energy: -141.564 Base-Backbone interact. energy: 1.645 local terms energy: -139.044791 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -475.896650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.896650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.974839 (E_RNA) where: Base-Base interactions energy: -346.132 where: short stacking energy: -122.372 Base-Backbone interact. energy: -1.260 local terms energy: -133.583332 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -494.792791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.792791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950512 (E_RNA) where: Base-Base interactions energy: -384.143 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.033 local terms energy: -119.774483 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -463.639935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.639935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.990753 (E_RNA) where: Base-Base interactions energy: -337.758 where: short stacking energy: -127.731 Base-Backbone interact. energy: 0.086 local terms energy: -129.319192 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -605.944081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.944081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408816 (E_RNA) where: Base-Base interactions energy: -438.775 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.041 local terms energy: -168.057617 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -595.487941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.487941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.590551 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.005 local terms energy: -157.948620 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.599783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.599783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353364 (E_RNA) where: Base-Base interactions energy: -438.118 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.001 local terms energy: -161.236550 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.754 (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: 83 Temperature: 1.050000 Total energy: -565.924511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098208 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.142 local terms energy: -146.765209 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -46.602 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -569.094024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.094024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590689 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.020 local terms energy: -151.352670 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -580.850525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.850525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.368667 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.009 local terms energy: -154.491971 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -521.263977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.263977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.849179 (E_RNA) where: Base-Base interactions energy: -383.268 where: short stacking energy: -140.107 Base-Backbone interact. energy: 1.154 local terms energy: -143.734909 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -503.992218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.992218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.712602 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.498 local terms energy: -127.274077 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 2.720 (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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -491.381757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.381757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.480144 (E_RNA) where: Base-Base interactions energy: -365.491 where: short stacking energy: -132.963 Base-Backbone interact. energy: -0.934 local terms energy: -128.055548 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 3.098 (S_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: -471.193536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.193536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.441408 (E_RNA) where: Base-Base interactions energy: -356.722 where: short stacking energy: -129.528 Base-Backbone interact. energy: 3.132 local terms energy: -119.851726 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -606.302774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.302774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359644 (E_RNA) where: Base-Base interactions energy: -442.138 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.001 local terms energy: -164.221107 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -52.415 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: 84 Temperature: 0.950000 Total energy: -591.816047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.816047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894590 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.010 local terms energy: -160.552051 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.470 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: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -587.247091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614295 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.185 local terms energy: -157.096995 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -583.358373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.745787 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.323 local terms energy: -158.365364 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -577.857535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.857535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.226462 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.001 local terms energy: -152.668476 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -580.073200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.650813 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.287 local terms energy: -163.302439 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -507.325428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.325428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901196 (E_RNA) where: Base-Base interactions energy: -375.763 where: short stacking energy: -137.932 Base-Backbone interact. energy: -1.033 local terms energy: -134.105091 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -501.879677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.879677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.825772 (E_RNA) where: Base-Base interactions energy: -370.475 where: short stacking energy: -136.246 Base-Backbone interact. energy: -0.115 local terms energy: -137.235668 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -503.577138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.577138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.333467 (E_RNA) where: Base-Base interactions energy: -387.970 where: short stacking energy: -136.243 Base-Backbone interact. energy: 0.131 local terms energy: -120.494605 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 4.756 (S_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: 84 Temperature: 1.350000 Total energy: -482.028121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.028121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.578026 (E_RNA) where: Base-Base interactions energy: -355.570 where: short stacking energy: -124.082 Base-Backbone interact. energy: 0.035 local terms energy: -130.042409 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 3.550 (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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -608.031256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.031256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.237856 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -173.689 Base-Backbone interact. energy: -0.587 local terms energy: -164.879555 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -51.543 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: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -594.962071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.962071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.460203 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -165.101 Base-Backbone interact. energy: 0.229 local terms energy: -170.056385 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.085 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: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -572.815470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.582363 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.136 local terms energy: -156.595462 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -45.025 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -575.718860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.718860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929659 (E_RNA) where: Base-Base interactions energy: -429.903 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.157 local terms energy: -145.869403 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -569.469213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.469213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.697012 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.006 local terms energy: -144.819915 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.800 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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -570.016098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495556 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.006 local terms energy: -147.606190 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.025 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: 85 Temperature: 1.200000 Total energy: -508.884895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.884895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.939071 (E_RNA) where: Base-Base interactions energy: -377.815 where: short stacking energy: -132.581 Base-Backbone interact. energy: -0.032 local terms energy: -136.302715 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -503.800952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.800952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.796738 (E_RNA) where: Base-Base interactions energy: -371.556 where: short stacking energy: -132.777 Base-Backbone interact. energy: 0.841 local terms energy: -134.081194 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -495.741712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.741712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.928157 (E_RNA) where: Base-Base interactions energy: -366.061 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.755 local terms energy: -131.111519 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -511.578479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.578479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.321854 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.495 local terms energy: -132.938167 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -607.740480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.740480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.917614 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.000 local terms energy: -165.032878 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.177 (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: 86 Temperature: 0.950000 Total energy: -602.873730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.873730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.339069 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.000 local terms energy: -171.849363 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -51.839 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -592.296476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664279 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.014 local terms energy: -159.383656 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -51.091 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: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -582.975503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179305 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.215 local terms energy: -150.582548 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -583.105766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.105766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564066 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.280 local terms energy: -163.975557 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -556.874330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.874330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803141 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.002 local terms energy: -139.733821 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -511.258720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.258720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.402805 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -132.516 Base-Backbone interact. energy: 0.656 local terms energy: -131.718513 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -500.467520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.467520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.395392 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -146.498 Base-Backbone interact. energy: 2.182 local terms energy: -123.182030 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -501.040879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.040879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.962633 (E_RNA) where: Base-Base interactions energy: -380.549 where: short stacking energy: -142.509 Base-Backbone interact. energy: -0.280 local terms energy: -127.134412 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -483.127295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.127295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.234581 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -131.482 Base-Backbone interact. energy: 0.607 local terms energy: -124.268685 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -612.766031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.766031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.851364 (E_RNA) where: Base-Base interactions energy: -451.676 where: short stacking energy: -174.295 Base-Backbone interact. energy: 0.394 local terms energy: -161.569323 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -52.157 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: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -592.001346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.175757 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.045 local terms energy: -159.687091 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -590.908456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.908456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459753 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.000 local terms energy: -162.629200 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.159 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -594.588973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.588973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.850128 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.001 local terms energy: -160.973775 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -556.168162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.168162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.743504 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.419 local terms energy: -149.983827 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -574.445431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.445431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888362 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.002 local terms energy: -150.007008 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -48.960 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -522.958393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.958393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.908567 (E_RNA) where: Base-Base interactions energy: -394.362 where: short stacking energy: -150.800 Base-Backbone interact. energy: 2.698 local terms energy: -134.244679 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -507.976294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.976294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.400538 (E_RNA) where: Base-Base interactions energy: -376.702 where: short stacking energy: -134.006 Base-Backbone interact. energy: -0.844 local terms energy: -134.853714 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -499.462645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.462645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.199727 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -133.016 Base-Backbone interact. energy: 1.648 local terms energy: -136.979919 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -465.423690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.423690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.487031 (E_RNA) where: Base-Base interactions energy: -365.398 where: short stacking energy: -137.922 Base-Backbone interact. energy: 0.136 local terms energy: -105.224752 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 5.063 (S_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: 88 Temperature: 0.900000 Total energy: -607.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.306018 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.122 local terms energy: -170.039049 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -591.678651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209060 (E_RNA) where: Base-Base interactions energy: -437.774 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.001 local terms energy: -154.434089 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -589.879419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.879419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293076 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.001 local terms energy: -160.734944 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -591.298815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.396971 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.221 local terms energy: -165.562915 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.412 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: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -590.010022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.010022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275273 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.162 local terms energy: -162.059908 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -562.358231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.358231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736872 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.155 local terms energy: -155.351788 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -515.098258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.098258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.475260 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -139.865 Base-Backbone interact. energy: -1.759 local terms energy: -133.719836 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 3.377 (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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -502.915207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.915207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.159979 (E_RNA) where: Base-Base interactions energy: -375.995 where: short stacking energy: -136.147 Base-Backbone interact. energy: -0.025 local terms energy: -128.139762 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -494.297705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.297705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.456764 (E_RNA) where: Base-Base interactions energy: -363.093 where: short stacking energy: -132.535 Base-Backbone interact. energy: 1.024 local terms energy: -135.387225 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -38.723 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: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -489.840266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.840266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.266296 (E_RNA) where: Base-Base interactions energy: -365.791 where: short stacking energy: -139.213 Base-Backbone interact. energy: -1.052 local terms energy: -128.423282 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -610.616676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.616676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.063045 (E_RNA) where: Base-Base interactions energy: -445.439 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.001 local terms energy: -165.623783 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -601.699722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.699722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.447031 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.602 local terms energy: -163.643744 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -591.421112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.421112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.682053 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.216 local terms energy: -157.791737 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.735 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: 89 Temperature: 1.050000 Total energy: -581.541824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.697182 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.123 local terms energy: -156.708393 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -47.885 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -584.155763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.155763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897951 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.001 local terms energy: -159.806369 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.998 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -517.278269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.278269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.280245 (E_RNA) where: Base-Base interactions energy: -386.604 where: short stacking energy: -135.529 Base-Backbone interact. energy: -0.685 local terms energy: -130.990924 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -34.041 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -548.009052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.125121 (E_RNA) where: Base-Base interactions energy: -415.716 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.246 local terms energy: -133.384805 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -504.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.510561 (E_RNA) where: Base-Base interactions energy: -372.737 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.778 local terms energy: -135.995875 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -500.999162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.999162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.025605 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.361 local terms energy: -133.227591 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -475.479800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.479800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.117584 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.648 local terms energy: -110.945776 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -609.086622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.165297 (E_RNA) where: Base-Base interactions energy: -446.945 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.000 local terms energy: -162.220050 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -50.462 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: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -601.100682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687491 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.041 local terms energy: -163.850193 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.767 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -592.145712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.145712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.249956 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.428 local terms energy: -155.909117 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -597.009764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.009764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.200395 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.004 local terms energy: -160.730026 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -51.710 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -581.440158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917604 (E_RNA) where: Base-Base interactions energy: -427.431 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.045 local terms energy: -154.442204 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -518.424580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.424580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.083895 (E_RNA) where: Base-Base interactions energy: -387.593 where: short stacking energy: -144.452 Base-Backbone interact. energy: 3.049 local terms energy: -135.540029 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -544.124759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.973552 (E_RNA) where: Base-Base interactions energy: -397.528 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.583 local terms energy: -147.615200 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -491.212796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.212796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.309647 (E_RNA) where: Base-Base interactions energy: -370.571 where: short stacking energy: -129.725 Base-Backbone interact. energy: -0.170 local terms energy: -124.568813 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -34.202 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -496.956732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.956732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.158634 (E_RNA) where: Base-Base interactions energy: -361.497 where: short stacking energy: -132.558 Base-Backbone interact. energy: -0.456 local terms energy: -137.954983 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -468.797502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.216143 (E_RNA) where: Base-Base interactions energy: -359.726 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.414 local terms energy: -110.076743 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 1.419 (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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -604.596796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.596796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.826736 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.004 local terms energy: -170.509324 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -589.707058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.192939 (E_RNA) where: Base-Base interactions energy: -433.778 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.002 local terms energy: -156.954249 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -585.445085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.445085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.669334 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.015 local terms energy: -156.537375 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -587.583755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.000856 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.000 local terms energy: -155.232525 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -578.629552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.132966 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.001 local terms energy: -148.470656 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -47.627 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: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -560.122548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.475531 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.142 local terms energy: -143.827328 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.544 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -512.858972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.858972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886714 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -141.159 Base-Backbone interact. energy: 1.090 local terms energy: -123.701602 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -498.600724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.600724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.697139 (E_RNA) where: Base-Base interactions energy: -369.424 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.470 local terms energy: -129.803425 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -485.024198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.024198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.440066 (E_RNA) where: Base-Base interactions energy: -358.279 where: short stacking energy: -119.270 Base-Backbone interact. energy: -1.181 local terms energy: -128.979613 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -465.035818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.035818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.281917 (E_RNA) where: Base-Base interactions energy: -343.403 where: short stacking energy: -123.841 Base-Backbone interact. energy: -0.640 local terms energy: -124.239205 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -615.625149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.625149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.706907 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -174.196 Base-Backbone interact. energy: -0.001 local terms energy: -172.050580 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -52.355 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -593.630026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.630026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.752992 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.123 local terms energy: -159.142962 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.618 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -588.167754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620293 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.001 local terms energy: -157.881428 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -48.195 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: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -581.584207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.584207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.179282 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.001 local terms energy: -161.835646 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -586.233493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.411147 (E_RNA) where: Base-Base interactions energy: -429.271 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.000 local terms energy: -157.139455 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -45.654 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -555.707348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.466855 (E_RNA) where: Base-Base interactions energy: -400.995 where: short stacking energy: -150.560 Base-Backbone interact. energy: -0.004 local terms energy: -155.784163 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -501.973835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.973835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.803127 (E_RNA) where: Base-Base interactions energy: -380.108 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.668 local terms energy: -124.905292 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -506.610290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.610290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.868632 (E_RNA) where: Base-Base interactions energy: -370.490 where: short stacking energy: -137.160 Base-Backbone interact. energy: -1.350 local terms energy: -136.028678 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -483.680705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.680705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.931896 (E_RNA) where: Base-Base interactions energy: -358.300 where: short stacking energy: -130.227 Base-Backbone interact. energy: -0.465 local terms energy: -127.166884 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -474.534143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.534143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.860464 (E_RNA) where: Base-Base interactions energy: -356.242 where: short stacking energy: -128.537 Base-Backbone interact. energy: 0.651 local terms energy: -124.269853 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -603.319903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.319903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.481179 (E_RNA) where: Base-Base interactions energy: -446.655 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.001 local terms energy: -156.825222 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -51.539 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: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -594.548404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688369 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.004 local terms energy: -161.564763 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -590.597119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.597119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923931 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.001 local terms energy: -155.608472 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -573.176138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.176138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.560358 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.001 local terms energy: -147.581242 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -570.730422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.730422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521105 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.421 local terms energy: -150.473345 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -579.655401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.655401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.519304 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.161 local terms energy: -149.306265 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -50.887 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -520.459951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.459951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.553471 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.055 local terms energy: -133.684931 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -495.703945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.703945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.132305 (E_RNA) where: Base-Base interactions energy: -359.491 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.077 local terms energy: -137.563781 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -495.351764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.351764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.035913 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -143.127 Base-Backbone interact. energy: 6.556 local terms energy: -122.015027 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -34.072 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: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -458.619397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.619397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.336960 (E_RNA) where: Base-Base interactions energy: -357.046 where: short stacking energy: -121.848 Base-Backbone interact. energy: 4.727 local terms energy: -109.018430 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -9.169 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -600.171447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.171447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285756 (E_RNA) where: Base-Base interactions energy: -442.557 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.009 local terms energy: -157.719588 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -601.263922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.426090 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.001 local terms energy: -164.548217 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -587.761774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.274003 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.004 local terms energy: -153.051894 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -588.125427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.125427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.334571 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.240 local terms energy: -154.896927 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -567.384734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.384734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889418 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.290 local terms energy: -145.850266 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -564.625156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.625156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.031325 (E_RNA) where: Base-Base interactions energy: -423.901 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.016 local terms energy: -141.114003 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -513.273875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.273875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.937628 (E_RNA) where: Base-Base interactions energy: -390.339 where: short stacking energy: -148.837 Base-Backbone interact. energy: 0.400 local terms energy: -126.999202 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -465.411377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.411377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.711662 (E_RNA) where: Base-Base interactions energy: -350.679 where: short stacking energy: -126.431 Base-Backbone interact. energy: 3.345 local terms energy: -120.377568 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -496.430669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.430669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.462182 (E_RNA) where: Base-Base interactions energy: -367.914 where: short stacking energy: -130.377 Base-Backbone interact. energy: -0.396 local terms energy: -130.151624 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -484.715022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.715022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.127820 (E_RNA) where: Base-Base interactions energy: -364.713 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.271 local terms energy: -123.143060 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -615.792237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.792237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.938648 (E_RNA) where: Base-Base interactions energy: -448.639 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.001 local terms energy: -167.299037 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -591.306064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.306064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.381997 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.575 local terms energy: -153.223883 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -592.284684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.284684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687560 (E_RNA) where: Base-Base interactions energy: -427.981 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.002 local terms energy: -164.704564 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.760 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: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -576.225089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.751497 (E_RNA) where: Base-Base interactions energy: -418.623 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.639 local terms energy: -157.488842 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.402 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -570.167949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.153189 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.001 local terms energy: -149.323641 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -48.990 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: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -581.666691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999737 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.001 local terms energy: -164.505206 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -519.600974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.600974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.336494 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -147.104 Base-Backbone interact. energy: 0.484 local terms energy: -134.680941 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -42.064 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: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -470.332735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.332735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.696839 (E_RNA) where: Base-Base interactions energy: -349.958 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.012 local terms energy: -123.726520 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -493.255972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.255972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.799224 (E_RNA) where: Base-Base interactions energy: -374.382 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.572 local terms energy: -120.845207 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -484.455203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.455203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.672766 (E_RNA) where: Base-Base interactions energy: -363.791 where: short stacking energy: -128.178 Base-Backbone interact. energy: 5.605 local terms energy: -128.487515 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -610.846246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.846246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.315003 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -176.087 Base-Backbone interact. energy: -0.007 local terms energy: -166.256775 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.849 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: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -599.332273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.332273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.487193 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.001 local terms energy: -160.917095 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -598.154052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.383558 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.001 local terms energy: -173.128757 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -584.383422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.383422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031993 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.001 local terms energy: -154.384750 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.387 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -574.691682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.691682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.052323 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.004 local terms energy: -156.269342 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -559.050161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271647 (E_RNA) where: Base-Base interactions energy: -414.916 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.002 local terms energy: -145.384174 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -521.530660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.530660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.357862 (E_RNA) where: Base-Base interactions energy: -384.920 where: short stacking energy: -140.349 Base-Backbone interact. energy: -0.219 local terms energy: -139.218884 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -444.522546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.522546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.420320 (E_RNA) where: Base-Base interactions energy: -334.564 where: short stacking energy: -128.318 Base-Backbone interact. energy: 0.033 local terms energy: -117.889963 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -492.592780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.592780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.105687 (E_RNA) where: Base-Base interactions energy: -366.967 where: short stacking energy: -127.674 Base-Backbone interact. energy: -1.030 local terms energy: -125.107810 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -35.646 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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -486.433755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.433755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.269794 (E_RNA) where: Base-Base interactions energy: -376.054 where: short stacking energy: -134.192 Base-Backbone interact. energy: -0.195 local terms energy: -114.020206 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 3.836 (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: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -602.527165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088734 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.006 local terms energy: -169.684512 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -52.660 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -598.553175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.553175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750433 (E_RNA) where: Base-Base interactions energy: -440.499 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.238 local terms energy: -158.012617 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -594.772363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.772363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008133 (E_RNA) where: Base-Base interactions energy: -443.828 where: short stacking energy: -175.982 Base-Backbone interact. energy: -0.280 local terms energy: -150.899739 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -50.056 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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -597.697946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.697946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.981010 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.000 local terms energy: -163.069036 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -50.435 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: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -581.867515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.867515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.033971 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.001 local terms energy: -149.454954 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -562.174952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.174952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026522 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.001 local terms energy: -148.393686 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -518.089643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.089643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.850335 (E_RNA) where: Base-Base interactions energy: -375.022 where: short stacking energy: -137.225 Base-Backbone interact. energy: 0.234 local terms energy: -146.231419 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 2.761 (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: 97 Temperature: 1.250000 Total energy: -504.261580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.261580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.533780 (E_RNA) where: Base-Base interactions energy: -368.507 where: short stacking energy: -132.521 Base-Backbone interact. energy: -1.090 local terms energy: -136.937208 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -41.635 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: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -439.469300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.469300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.955233 (E_RNA) where: Base-Base interactions energy: -336.199 where: short stacking energy: -117.958 Base-Backbone interact. energy: -1.430 local terms energy: -105.326632 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 3.486 (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: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -487.242495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.242495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.287139 (E_RNA) where: Base-Base interactions energy: -357.027 where: short stacking energy: -132.612 Base-Backbone interact. energy: -1.193 local terms energy: -133.067607 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -606.578589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.578589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896160 (E_RNA) where: Base-Base interactions energy: -444.313 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.001 local terms energy: -162.582364 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -595.840804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.840804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.340136 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.157 local terms energy: -165.350988 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -593.435057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.435057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.952410 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.042 local terms energy: -162.749650 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -582.933496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.933496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236323 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.001 local terms energy: -159.216814 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -563.766962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.766962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120442 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.026 local terms energy: -146.814002 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -574.828250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098575 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.213 local terms energy: -147.491530 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -51.148 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -531.958329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.958329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.700209 (E_RNA) where: Base-Base interactions energy: -398.875 where: short stacking energy: -148.500 Base-Backbone interact. energy: 2.159 local terms energy: -135.983635 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -510.493285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.493285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.702053 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -135.536 Base-Backbone interact. energy: -0.266 local terms energy: -135.557197 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -490.622232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.622232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.237940 (E_RNA) where: Base-Base interactions energy: -357.937 where: short stacking energy: -133.465 Base-Backbone interact. energy: -1.082 local terms energy: -135.218693 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 3.616 (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: 98 Temperature: 1.350000 Total energy: -435.865622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.865622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.486951 (E_RNA) where: Base-Base interactions energy: -322.650 where: short stacking energy: -113.553 Base-Backbone interact. energy: -0.596 local terms energy: -116.241714 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -34.132 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -601.552741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.552741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.656256 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.001 local terms energy: -164.253214 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -599.265781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.265781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.583663 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.000 local terms energy: -162.035636 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.918 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -592.489789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.489789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655539 (E_RNA) where: Base-Base interactions energy: -436.525 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.001 local terms energy: -156.129879 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -583.947978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528949 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.042 local terms energy: -160.370819 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -562.461169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.461169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686825 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.041 local terms energy: -139.764836 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -45.624 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -568.923424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.923424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.504605 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.003 local terms energy: -150.076909 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -47.458 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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -503.061249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.061249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.889326 (E_RNA) where: Base-Base interactions energy: -365.535 where: short stacking energy: -143.176 Base-Backbone interact. energy: -0.995 local terms energy: -141.359260 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -503.164100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.164100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.359733 (E_RNA) where: Base-Base interactions energy: -386.417 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.296 local terms energy: -120.646458 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -485.626733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.626733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.473974 (E_RNA) where: Base-Base interactions energy: -375.605 where: short stacking energy: -136.309 Base-Backbone interact. energy: 2.108 local terms energy: -112.976480 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -34.355 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: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -425.685192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.685192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.278134 (E_RNA) where: Base-Base interactions energy: -313.056 where: short stacking energy: -116.366 Base-Backbone interact. energy: 1.406 local terms energy: -120.627755 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -610.280122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.280122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.398510 (E_RNA) where: Base-Base interactions energy: -439.319 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.002 local terms energy: -171.077076 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.432 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: 100 Temperature: 0.950000 Total energy: -587.812872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.812872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.782643 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.001 local terms energy: -164.626581 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -587.928008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213614 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.000 local terms energy: -158.866491 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -49.334 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -590.388631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.388631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758051 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.122 local terms energy: -168.447219 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -571.487622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992186 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.004 local terms energy: -150.023983 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -568.878516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.878516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.021606 (E_RNA) where: Base-Base interactions energy: -418.690 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.413 local terms energy: -150.597387 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -518.038345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.038345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.334220 (E_RNA) where: Base-Base interactions energy: -387.799 where: short stacking energy: -146.895 Base-Backbone interact. energy: -0.058 local terms energy: -131.477179 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -492.161371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.161371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.476222 (E_RNA) where: Base-Base interactions energy: -368.129 where: short stacking energy: -135.877 Base-Backbone interact. energy: 0.456 local terms energy: -127.803316 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -432.823569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.823569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.158648 (E_RNA) where: Base-Base interactions energy: -320.891 where: short stacking energy: -121.519 Base-Backbone interact. energy: 0.111 local terms energy: -119.378597 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -28.881 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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -481.087561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.087561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.892917 (E_RNA) where: Base-Base interactions energy: -360.292 where: short stacking energy: -142.817 Base-Backbone interact. energy: -0.492 local terms energy: -124.108887 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -609.432458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.432458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.549672 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.001 local terms energy: -168.010295 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -599.709891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.012557 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.006 local terms energy: -159.606888 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.072 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: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -592.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632686 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.211 local terms energy: -162.876638 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.889 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: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -589.659981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.659981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865435 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.003 local terms energy: -156.734920 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.521 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -586.512772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.512772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.869597 (E_RNA) where: Base-Base interactions energy: -436.824 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.004 local terms energy: -150.274202 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -521.354450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.354450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.590924 (E_RNA) where: Base-Base interactions energy: -388.315 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.347 local terms energy: -136.928856 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -566.542460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.342413 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.047 local terms energy: -153.363518 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -490.807671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.807671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.266049 (E_RNA) where: Base-Base interactions energy: -363.753 where: short stacking energy: -132.947 Base-Backbone interact. energy: -0.304 local terms energy: -128.209393 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -452.033128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.033128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.175793 (E_RNA) where: Base-Base interactions energy: -338.314 where: short stacking energy: -119.233 Base-Backbone interact. energy: 0.322 local terms energy: -117.184182 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -478.804117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.804117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.588752 (E_RNA) where: Base-Base interactions energy: -361.776 where: short stacking energy: -127.679 Base-Backbone interact. energy: 0.085 local terms energy: -120.898421 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 3.785 (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: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -591.651254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.651254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053229 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.000 local terms energy: -164.080561 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -605.824799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.824799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204527 (E_RNA) where: Base-Base interactions energy: -442.138 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.001 local terms energy: -166.127895 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -589.517674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.517674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739743 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.001 local terms energy: -155.908110 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -52.188 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -584.702727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.521227 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.001 local terms energy: -161.566299 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -580.828965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.370029 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.007 local terms energy: -153.446424 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -51.702 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: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -539.114015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.114015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.627680 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -140.887 Base-Backbone interact. energy: 1.003 local terms energy: -140.647021 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -562.398709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.329137 (E_RNA) where: Base-Base interactions energy: -424.754 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.001 local terms energy: -139.307811 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -513.095806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.095806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.684844 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.446 local terms energy: -125.665667 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -492.172908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.172908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.052308 (E_RNA) where: Base-Base interactions energy: -363.477 where: short stacking energy: -140.528 Base-Backbone interact. energy: 0.135 local terms energy: -132.709809 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -422.171312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.171312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.771129 (E_RNA) where: Base-Base interactions energy: -313.280 where: short stacking energy: -112.171 Base-Backbone interact. energy: -1.373 local terms energy: -120.117440 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -600.004361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.488395 (E_RNA) where: Base-Base interactions energy: -444.452 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.172 local terms energy: -155.863977 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -604.787532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.787532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.158023 (E_RNA) where: Base-Base interactions energy: -444.456 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.245 local terms energy: -162.125427 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -595.286655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.905056 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.008 local terms energy: -170.084476 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -582.948086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657240 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.001 local terms energy: -156.409645 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.183 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -575.196794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.118756 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.003 local terms energy: -154.543730 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -564.524368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.524368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141083 (E_RNA) where: Base-Base interactions energy: -414.875 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.591 local terms energy: -149.674658 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -49.621 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -520.135640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.135640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.887511 (E_RNA) where: Base-Base interactions energy: -387.807 where: short stacking energy: -142.049 Base-Backbone interact. energy: 1.137 local terms energy: -137.217843 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 3.752 (S_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: -489.879924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.879924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.894547 (E_RNA) where: Base-Base interactions energy: -359.929 where: short stacking energy: -135.024 Base-Backbone interact. energy: 1.319 local terms energy: -134.284562 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -488.351006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.351006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.810325 (E_RNA) where: Base-Base interactions energy: -372.918 where: short stacking energy: -137.029 Base-Backbone interact. energy: 5.504 local terms energy: -122.395907 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 1.459 (S_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: 103 Temperature: 1.350000 Total energy: -419.790224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.790224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.132303 (E_RNA) where: Base-Base interactions energy: -308.162 where: short stacking energy: -111.648 Base-Backbone interact. energy: -1.304 local terms energy: -114.666954 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 4.342 (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: 104 Temperature: 0.900000 Total energy: -610.324346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.324346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759132 (E_RNA) where: Base-Base interactions energy: -452.443 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.569 local terms energy: -158.004266 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -600.428086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.428086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.528603 (E_RNA) where: Base-Base interactions energy: -444.313 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.000 local terms energy: -156.514114 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -601.180855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.180855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324449 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.002 local terms energy: -164.031017 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -590.817314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.817314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136404 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.004 local terms energy: -161.398580 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.998 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -573.283851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.283851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521201 (E_RNA) where: Base-Base interactions energy: -426.550 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.002 local terms energy: -146.968723 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -50.837 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: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -570.040705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.040705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363337 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.042 local terms energy: -151.270554 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -505.410630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.410630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.978214 (E_RNA) where: Base-Base interactions energy: -375.241 where: short stacking energy: -133.834 Base-Backbone interact. energy: -0.182 local terms energy: -130.555517 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -500.842307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.842307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.817393 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -138.378 Base-Backbone interact. energy: 0.301 local terms energy: -133.568399 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -483.163660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.163660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.116976 (E_RNA) where: Base-Base interactions energy: -367.515 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.921 local terms energy: -117.680601 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 2.953 (S_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: 104 Temperature: 1.350000 Total energy: -403.947064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.947064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.495442 (E_RNA) where: Base-Base interactions energy: -292.472 where: short stacking energy: -101.732 Base-Backbone interact. energy: 0.183 local terms energy: -120.206039 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 8.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -610.254707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.254707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.297296 (E_RNA) where: Base-Base interactions energy: -438.179 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.577 local terms energy: -171.540982 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -604.044256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.044256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.750597 (E_RNA) where: Base-Base interactions energy: -438.728 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.000 local terms energy: -166.022005 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -51.933 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: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -589.864865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.864865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355332 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.003 local terms energy: -165.565137 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -589.788510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.329592 (E_RNA) where: Base-Base interactions energy: -432.926 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.001 local terms energy: -157.403024 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -46.497 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -564.753639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.753639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.161204 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -160.872 Base-Backbone interact. energy: 0.570 local terms energy: -149.222146 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -560.128283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.128283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.403409 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.123 local terms energy: -143.594744 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -44.400 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: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -511.217170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.217170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.692351 (E_RNA) where: Base-Base interactions energy: -382.071 where: short stacking energy: -132.409 Base-Backbone interact. energy: 2.697 local terms energy: -133.317429 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -491.493990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.493990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.541992 (E_RNA) where: Base-Base interactions energy: -363.861 where: short stacking energy: -129.735 Base-Backbone interact. energy: -1.583 local terms energy: -129.097617 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -495.106985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.106985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.259785 (E_RNA) where: Base-Base interactions energy: -375.871 where: short stacking energy: -146.347 Base-Backbone interact. energy: -1.284 local terms energy: -122.105090 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 4.153 (S_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: -389.480658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.480658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.395970 (E_RNA) where: Base-Base interactions energy: -291.020 where: short stacking energy: -102.866 Base-Backbone interact. energy: 0.113 local terms energy: -106.489699 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 7.915 (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: 106 Temperature: 0.900000 Total energy: -614.411020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.411020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.538858 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.000 local terms energy: -171.928401 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -600.657394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.657394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.871031 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.529 local terms energy: -162.502061 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.199 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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -589.789549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.784108 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.042 local terms energy: -162.507938 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.995 (S_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: 106 Temperature: 1.050000 Total energy: -582.213860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827097 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.124 local terms energy: -161.320521 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -573.637575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.637575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982345 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.011 local terms energy: -155.623631 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -563.049981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.049981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301214 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.005 local terms energy: -152.944074 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -505.654618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.654618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.254006 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -140.413 Base-Backbone interact. energy: 0.552 local terms energy: -124.828424 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -488.388828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.388828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.836964 (E_RNA) where: Base-Base interactions energy: -353.155 where: short stacking energy: -127.450 Base-Backbone interact. energy: -0.221 local terms energy: -136.461594 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -478.289704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.289704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.305661 (E_RNA) where: Base-Base interactions energy: -346.896 where: short stacking energy: -125.030 Base-Backbone interact. energy: 0.251 local terms energy: -141.661052 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 10.016 (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: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -417.266872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.266872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.909600 (E_RNA) where: Base-Base interactions energy: -317.624 where: short stacking energy: -113.919 Base-Backbone interact. energy: -0.299 local terms energy: -105.985635 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -608.174950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.174950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.380775 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.006 local terms energy: -168.963640 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -598.086290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.086290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.235531 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.123 local terms energy: -168.845493 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -585.243332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595557 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.004 local terms energy: -155.639805 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -50.439 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: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -578.817648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.817648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159528 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.003 local terms energy: -151.097314 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -569.302698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.588721 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -158.366 Base-Backbone interact. energy: 0.059 local terms energy: -158.958298 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -528.740536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.740536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.777791 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -140.653 Base-Backbone interact. energy: -1.118 local terms energy: -139.607472 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -561.324203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898543 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.001 local terms energy: -146.371195 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -491.203139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.203139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.599870 (E_RNA) where: Base-Base interactions energy: -361.568 where: short stacking energy: -128.671 Base-Backbone interact. energy: 0.186 local terms energy: -131.218111 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 1.397 (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: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -496.304515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.304515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.679349 (E_RNA) where: Base-Base interactions energy: -376.240 where: short stacking energy: -140.992 Base-Backbone interact. energy: -1.128 local terms energy: -122.311735 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -413.447275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.447275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.224617 (E_RNA) where: Base-Base interactions energy: -318.723 where: short stacking energy: -115.396 Base-Backbone interact. energy: 0.956 local terms energy: -102.458235 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -10.601 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -606.356021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.356021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.955834 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.156 local terms energy: -173.978063 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -51.955 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: 108 Temperature: 0.950000 Total energy: -599.861688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243423 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.009 local terms energy: -161.297980 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -589.378748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.822208 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.835905 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.466 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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -581.729231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.729231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.828006 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.000 local terms energy: -159.635067 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -535.318421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.318421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976542 (E_RNA) where: Base-Base interactions energy: -381.318 where: short stacking energy: -142.250 Base-Backbone interact. energy: 0.026 local terms energy: -155.684871 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 1.658 (S_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: -579.234530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.234530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.834281 (E_RNA) where: Base-Base interactions energy: -427.819 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.001 local terms energy: -152.014083 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -507.606797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.606797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.355956 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -133.629 Base-Backbone interact. energy: 3.537 local terms energy: -137.035896 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -39.953 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -556.447219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.447219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.968530 (E_RNA) where: Base-Base interactions energy: -416.145 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.002 local terms energy: -140.821609 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.687 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: 108 Temperature: 1.300000 Total energy: -474.771273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.771273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.826622 (E_RNA) where: Base-Base interactions energy: -354.565 where: short stacking energy: -127.257 Base-Backbone interact. energy: -1.185 local terms energy: -128.076542 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -403.036148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.036148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.700668 (E_RNA) where: Base-Base interactions energy: -301.375 where: short stacking energy: -101.474 Base-Backbone interact. energy: -0.180 local terms energy: -108.145562 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 6.665 (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: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -611.976030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.976030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.329534 (E_RNA) where: Base-Base interactions energy: -438.234 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.243 local terms energy: -173.852606 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -599.354697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.662563 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.010 local terms energy: -157.439605 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.732 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -596.372275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.372275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.731399 (E_RNA) where: Base-Base interactions energy: -437.328 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.158 local terms energy: -159.245651 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -581.468241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.468241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.516850 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.042 local terms energy: -147.539400 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -536.664271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.664271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.413237 (E_RNA) where: Base-Base interactions energy: -397.052 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.051 local terms energy: -140.309685 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -574.473827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406644 (E_RNA) where: Base-Base interactions energy: -428.601 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.001 local terms energy: -146.804610 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -512.719080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.719080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.118512 (E_RNA) where: Base-Base interactions energy: -387.896 where: short stacking energy: -139.600 Base-Backbone interact. energy: 4.838 local terms energy: -131.060148 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -562.684008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.684008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.080934 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.044 local terms energy: -145.389446 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -476.455839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.455839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.250570 (E_RNA) where: Base-Base interactions energy: -362.151 where: short stacking energy: -129.569 Base-Backbone interact. energy: -0.102 local terms energy: -119.998261 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 5.795 (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: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -426.090260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.090260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.409639 (E_RNA) where: Base-Base interactions energy: -302.695 where: short stacking energy: -110.762 Base-Backbone interact. energy: -1.641 local terms energy: -129.073807 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 7.319 (S_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: 110 Temperature: 0.900000 Total energy: -606.285496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.285496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.549880 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.082 local terms energy: -166.635290 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -602.601928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.601928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.124581 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.001 local terms energy: -164.543977 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -583.807552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146186 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.280 local terms energy: -160.488233 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -585.785234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.930288 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.002 local terms energy: -161.341934 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -572.596084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957869 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.239 local terms energy: -149.486877 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -530.468391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.468391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.549831 (E_RNA) where: Base-Base interactions energy: -393.277 where: short stacking energy: -135.504 Base-Backbone interact. energy: 1.397 local terms energy: -140.670252 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -569.864138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284182 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.006 local terms energy: -147.068999 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -50.450 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: 110 Temperature: 1.250000 Total energy: -518.615950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.615950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.278719 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -133.339 Base-Backbone interact. energy: 1.382 local terms energy: -147.658186 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -495.639460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.639460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.774986 (E_RNA) where: Base-Base interactions energy: -379.426 where: short stacking energy: -138.193 Base-Backbone interact. energy: -0.377 local terms energy: -116.971718 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -36.384 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: 110 Temperature: 1.350000 Total energy: -406.308127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.308127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.894371 (E_RNA) where: Base-Base interactions energy: -301.499 where: short stacking energy: -107.694 Base-Backbone interact. energy: 1.988 local terms energy: -118.383894 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 11.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -601.642596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.722907 (E_RNA) where: Base-Base interactions energy: -444.098 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.001 local terms energy: -157.623602 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.134 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: 111 Temperature: 0.950000 Total energy: -597.707557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.707557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.901816 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.001 local terms energy: -163.159749 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -592.658180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.973814 (E_RNA) where: Base-Base interactions energy: -430.009 where: short stacking energy: -163.550 Base-Backbone interact. energy: 0.281 local terms energy: -164.332013 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -581.485953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.485953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963883 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.000 local terms energy: -157.172504 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -579.604138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.938141 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.041 local terms energy: -153.954585 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.747 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: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -566.219844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.565757 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.007 local terms energy: -149.431502 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -521.429914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.429914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.806222 (E_RNA) where: Base-Base interactions energy: -386.158 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.142 local terms energy: -135.505321 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -504.546254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.546254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.013460 (E_RNA) where: Base-Base interactions energy: -369.539 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.128 local terms energy: -138.346248 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -37.122 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: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -484.267015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.267015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.600969 (E_RNA) where: Base-Base interactions energy: -369.123 where: short stacking energy: -130.502 Base-Backbone interact. energy: 1.056 local terms energy: -117.534408 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -412.014137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.014137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.639754 (E_RNA) where: Base-Base interactions energy: -303.548 where: short stacking energy: -99.129 Base-Backbone interact. energy: 3.148 local terms energy: -117.239859 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -601.362528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.147665 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -167.262 Base-Backbone interact. energy: 0.048 local terms energy: -162.578646 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.785 (S_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: 112 Temperature: 0.950000 Total energy: -594.726071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864852 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.000 local terms energy: -159.221831 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -592.720700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.280466 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.043 local terms energy: -167.561752 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -578.588545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.028279 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.001 local terms energy: -147.625353 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -579.417898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.417898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801271 (E_RNA) where: Base-Base interactions energy: -431.371 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.413 local terms energy: -148.017044 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -49.685 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -569.038624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.038624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.397961 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.002 local terms energy: -151.567838 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -509.485237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.485237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.020778 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -138.811 Base-Backbone interact. energy: 0.295 local terms energy: -137.927311 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -511.755993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.755993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.220916 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -134.003 Base-Backbone interact. energy: -0.632 local terms energy: -138.693273 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -492.822460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.822460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.848973 (E_RNA) where: Base-Base interactions energy: -373.822 where: short stacking energy: -141.605 Base-Backbone interact. energy: -0.336 local terms energy: -120.690987 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 2.027 (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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -396.805897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.805897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.145361 (E_RNA) where: Base-Base interactions energy: -303.067 where: short stacking energy: -109.384 Base-Backbone interact. energy: 3.084 local terms energy: -105.161845 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -604.249518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.249518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.336304 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.001 local terms energy: -160.946343 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -51.131 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: 113 Temperature: 0.950000 Total energy: -595.371273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.660713 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.001 local terms energy: -165.372931 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -589.819766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.819766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.170522 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.000 local terms energy: -158.382178 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -573.544798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795967 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.056 local terms energy: -156.350206 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -571.080688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.432104 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.016 local terms energy: -152.481214 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -44.660 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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -565.354114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.354114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.283208 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.002 local terms energy: -143.229221 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -500.355928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.355928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.455760 (E_RNA) where: Base-Base interactions energy: -371.464 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.292 local terms energy: -130.700388 where: bonds (distance) C4'-P energy: -8.335 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -500.593572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.593572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.383527 (E_RNA) where: Base-Base interactions energy: -372.095 where: short stacking energy: -130.382 Base-Backbone interact. energy: -0.528 local terms energy: -128.759897 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -512.891626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.891626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.144014 (E_RNA) where: Base-Base interactions energy: -381.179 where: short stacking energy: -134.999 Base-Backbone interact. energy: 7.081 local terms energy: -139.046154 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -410.638119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.638119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.453757 (E_RNA) where: Base-Base interactions energy: -296.164 where: short stacking energy: -109.430 Base-Backbone interact. energy: -0.160 local terms energy: -125.129214 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 10.816 (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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -605.214704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.214704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.514990 (E_RNA) where: Base-Base interactions energy: -439.512 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.290 local terms energy: -165.713515 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -52.052 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: 114 Temperature: 0.950000 Total energy: -605.188842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.188842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.425382 (E_RNA) where: Base-Base interactions energy: -441.546 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.004 local terms energy: -164.393251 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -577.129269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.129269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.423697 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -165.372 Base-Backbone interact. energy: 0.803 local terms energy: -149.915581 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -585.324318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.324318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.517087 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -165.203 Base-Backbone interact. energy: 0.010 local terms energy: -155.068292 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -576.999944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384006 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.000 local terms energy: -153.533361 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -47.285 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: 114 Temperature: 1.150000 Total energy: -567.186628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.186628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.300705 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -166.683 Base-Backbone interact. energy: 0.047 local terms energy: -149.018626 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.794 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -511.061688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.061688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.111705 (E_RNA) where: Base-Base interactions energy: -381.009 where: short stacking energy: -142.203 Base-Backbone interact. energy: 2.943 local terms energy: -134.046373 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -495.375269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.375269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.937522 (E_RNA) where: Base-Base interactions energy: -374.518 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.513 local terms energy: -123.906270 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 3.562 (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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -495.929384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.929384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.193471 (E_RNA) where: Base-Base interactions energy: -370.992 where: short stacking energy: -136.387 Base-Backbone interact. energy: 0.776 local terms energy: -128.977155 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -406.430819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.430819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.149561 (E_RNA) where: Base-Base interactions energy: -290.344 where: short stacking energy: -110.007 Base-Backbone interact. energy: -0.130 local terms energy: -124.674824 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -606.696373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.253060 (E_RNA) where: Base-Base interactions energy: -446.262 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.000 local terms energy: -161.208485 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -600.943588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.943588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.232955 (E_RNA) where: Base-Base interactions energy: -443.274 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.001 local terms energy: -157.957261 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -577.908296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201802 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.005 local terms energy: -153.257853 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -572.083057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728915 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.028 local terms energy: -144.837132 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -50.633 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: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -573.789127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.789127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235356 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.004 local terms energy: -153.032215 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -52.113 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: 115 Temperature: 1.150000 Total energy: -531.781867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.781867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.942918 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -138.982 Base-Backbone interact. energy: 0.254 local terms energy: -138.770736 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -556.551675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.551675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255379 (E_RNA) where: Base-Base interactions energy: -407.039 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.001 local terms energy: -150.214470 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -502.750593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.750593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.094148 (E_RNA) where: Base-Base interactions energy: -384.744 where: short stacking energy: -145.452 Base-Backbone interact. energy: 0.679 local terms energy: -120.029066 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -480.846475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.846475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.898731 (E_RNA) where: Base-Base interactions energy: -356.806 where: short stacking energy: -131.799 Base-Backbone interact. energy: 0.127 local terms energy: -132.219461 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -443.879446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.879446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.689600 (E_RNA) where: Base-Base interactions energy: -347.909 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.631 local terms energy: -104.149696 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -609.420987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.515176 (E_RNA) where: Base-Base interactions energy: -447.566 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.002 local terms energy: -162.123400 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -604.894739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.894739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.034601 (E_RNA) where: Base-Base interactions energy: -438.330 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.242 local terms energy: -166.462872 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -52.156 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: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -593.014259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.598403 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.042 local terms energy: -166.131446 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -585.444692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.444692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.637776 (E_RNA) where: Base-Base interactions energy: -433.120 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.506 local terms energy: -152.010829 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -568.933526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.767503 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.017 local terms energy: -153.074332 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -47.352 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -522.414336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.414336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.792285 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -146.830 Base-Backbone interact. energy: 1.799 local terms energy: -135.743229 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -523.519622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.519622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.207664 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.646 local terms energy: -136.964846 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -37.588 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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -555.492011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.998654 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.004 local terms energy: -144.783528 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -484.160285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.160285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561792 (E_RNA) where: Base-Base interactions energy: -376.320 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.939 local terms energy: -108.302764 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -458.721463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.721463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.698476 (E_RNA) where: Base-Base interactions energy: -342.929 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.880 local terms energy: -119.889735 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -591.211709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.211709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.810698 (E_RNA) where: Base-Base interactions energy: -431.225 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.001 local terms energy: -160.585065 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.299 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: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -592.962697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049383 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.239 local terms energy: -156.014368 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -48.449 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -595.161503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.161503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.319678 (E_RNA) where: Base-Base interactions energy: -433.220 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.075 local terms energy: -162.377149 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -580.679584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.679584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252618 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.319 local terms energy: -152.757303 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -579.643799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.643799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183110 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -161.956 Base-Backbone interact. energy: 1.739 local terms energy: -157.748311 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.514 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: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -531.927547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.927547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.826154 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -146.120 Base-Backbone interact. energy: -1.221 local terms energy: -138.624033 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -505.064902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.064902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.480970 (E_RNA) where: Base-Base interactions energy: -376.705 where: short stacking energy: -133.349 Base-Backbone interact. energy: 1.463 local terms energy: -133.238714 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -499.177156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.177156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.919479 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -138.960 Base-Backbone interact. energy: 0.168 local terms energy: -114.712644 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -36.738 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -557.257107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.257107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612178 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.040 local terms energy: -132.153481 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -453.887305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.887305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.466549 (E_RNA) where: Base-Base interactions energy: -344.540 where: short stacking energy: -120.759 Base-Backbone interact. energy: 0.291 local terms energy: -113.217967 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -602.279509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.279509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.451694 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.000 local terms energy: -167.770756 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -585.769267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216147 (E_RNA) where: Base-Base interactions energy: -422.923 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.616 local terms energy: -162.676296 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -596.035779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.035779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201058 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.001 local terms energy: -158.074279 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -574.928211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.928211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326904 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.006 local terms energy: -156.349771 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -580.688240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.688240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.317303 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.001 local terms energy: -155.627180 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -521.763781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.763781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.970034 (E_RNA) where: Base-Base interactions energy: -379.590 where: short stacking energy: -139.813 Base-Backbone interact. energy: 1.638 local terms energy: -145.017547 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -526.128189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.128189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.166706 (E_RNA) where: Base-Base interactions energy: -386.319 where: short stacking energy: -145.199 Base-Backbone interact. energy: 0.977 local terms energy: -141.824446 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -501.158729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.158729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.866550 (E_RNA) where: Base-Base interactions energy: -366.923 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.673 local terms energy: -134.269965 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -537.985571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.985571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.336079 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.000 local terms energy: -131.324734 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -468.745737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.745737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.777444 (E_RNA) where: Base-Base interactions energy: -342.371 where: short stacking energy: -122.522 Base-Backbone interact. energy: 0.470 local terms energy: -128.876722 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -602.553424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.553424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827060 (E_RNA) where: Base-Base interactions energy: -441.878 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.000 local terms energy: -160.948628 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.567 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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -593.635034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.635034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820973 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.156 local terms energy: -157.924613 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -587.877275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.877275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.018837 (E_RNA) where: Base-Base interactions energy: -429.597 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.172 local terms energy: -158.249731 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -579.978952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165425 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.001 local terms energy: -151.654850 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -578.895835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.895835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675209 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.001 local terms energy: -156.707884 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -519.533372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.533372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.704202 (E_RNA) where: Base-Base interactions energy: -397.679 where: short stacking energy: -143.259 Base-Backbone interact. energy: 7.742 local terms energy: -133.767748 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -523.411154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.411154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.370331 (E_RNA) where: Base-Base interactions energy: -397.317 where: short stacking energy: -142.415 Base-Backbone interact. energy: -0.773 local terms energy: -128.280197 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -546.603260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.603260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.073615 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.001 local terms energy: -136.248709 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -47.612 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: 119 Temperature: 1.300000 Total energy: -490.728889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.728889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.601609 (E_RNA) where: Base-Base interactions energy: -371.428 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.568 local terms energy: -121.605473 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 2.873 (S_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: -465.938578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.938578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.042240 (E_RNA) where: Base-Base interactions energy: -349.198 where: short stacking energy: -128.176 Base-Backbone interact. energy: -0.162 local terms energy: -120.682177 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -597.651555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797289 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.001 local terms energy: -159.943204 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -602.459181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.683808 (E_RNA) where: Base-Base interactions energy: -445.830 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.044 local terms energy: -156.809222 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -596.115029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.450323 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.157 local terms energy: -155.585610 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.184 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: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -582.625880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.625880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.646896 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -156.130 Base-Backbone interact. energy: -0.001 local terms energy: -161.803556 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -49.223 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -575.698791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063769 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.005 local terms energy: -148.047372 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -502.872483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.872483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.819272 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.391 local terms energy: -129.609030 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -35.228 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: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -560.580603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.580603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.403119 (E_RNA) where: Base-Base interactions energy: -400.778 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.469 local terms energy: -160.155866 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -501.779574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.779574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.173683 (E_RNA) where: Base-Base interactions energy: -373.891 where: short stacking energy: -141.774 Base-Backbone interact. energy: 0.891 local terms energy: -130.173554 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -494.371179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.371179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.562140 (E_RNA) where: Base-Base interactions energy: -368.127 where: short stacking energy: -131.383 Base-Backbone interact. energy: -0.044 local terms energy: -129.391962 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -482.376499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.376499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.055055 (E_RNA) where: Base-Base interactions energy: -364.013 where: short stacking energy: -129.036 Base-Backbone interact. energy: -0.057 local terms energy: -118.984745 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -605.209486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.949097 (E_RNA) where: Base-Base interactions energy: -451.950 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.000 local terms energy: -155.993448 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -603.675228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.675228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.912987 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.217 local terms energy: -163.995804 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -584.923765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.923765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395407 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.002 local terms energy: -156.741077 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -585.440375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.440375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.741893 (E_RNA) where: Base-Base interactions energy: -430.761 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.122 local terms energy: -154.858732 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -593.198831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.455437 (E_RNA) where: Base-Base interactions energy: -429.412 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.003 local terms energy: -164.040340 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -552.629363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.629363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159952 (E_RNA) where: Base-Base interactions energy: -404.090 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.000 local terms energy: -150.427686 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -492.937729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.937729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783471 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -137.872 Base-Backbone interact. energy: -0.624 local terms energy: -123.797241 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -494.965450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.965450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.335826 (E_RNA) where: Base-Base interactions energy: -358.687 where: short stacking energy: -127.740 Base-Backbone interact. energy: 1.900 local terms energy: -141.548567 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -469.486531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.486531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.363667 (E_RNA) where: Base-Base interactions energy: -349.915 where: short stacking energy: -131.840 Base-Backbone interact. energy: -1.071 local terms energy: -122.377640 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -461.173637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.173637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.150482 (E_RNA) where: Base-Base interactions energy: -361.929 where: short stacking energy: -133.871 Base-Backbone interact. energy: 1.387 local terms energy: -104.608606 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -604.950262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.950262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.316591 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.001 local terms energy: -164.452910 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.394 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -608.198328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.198328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.412622 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.282 local terms energy: -164.597616 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.786 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -594.120518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.120518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511514 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -161.516 Base-Backbone interact. energy: 1.006 local terms energy: -164.253969 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.950 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -586.215433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479371 (E_RNA) where: Base-Base interactions energy: -424.692 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.007 local terms energy: -163.136435 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -569.240101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.741414 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.001 local terms energy: -141.398741 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -560.051493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.051493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.708810 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.590 local terms energy: -139.176384 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -49.218 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -515.801437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.801437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.566289 (E_RNA) where: Base-Base interactions energy: -387.942 where: short stacking energy: -143.963 Base-Backbone interact. energy: 2.134 local terms energy: -130.757463 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -497.963266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.963266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.053394 (E_RNA) where: Base-Base interactions energy: -371.730 where: short stacking energy: -141.767 Base-Backbone interact. energy: 2.709 local terms energy: -132.031706 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 3.090 (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: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -496.284873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.284873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.032582 (E_RNA) where: Base-Base interactions energy: -364.461 where: short stacking energy: -129.611 Base-Backbone interact. energy: 0.805 local terms energy: -136.376657 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -459.959014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.959014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.307983 (E_RNA) where: Base-Base interactions energy: -347.469 where: short stacking energy: -130.847 Base-Backbone interact. energy: -0.849 local terms energy: -114.989845 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -594.752296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.179369 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.002 local terms energy: -166.733485 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -597.991486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.991486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260276 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.003 local terms energy: -157.993426 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.264 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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -588.314079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.314079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.433143 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.001 local terms energy: -154.438542 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -579.845949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.845949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.037896 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.001 local terms energy: -152.815945 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -571.421034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.421034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159511 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.007 local terms energy: -156.717283 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -522.924827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.924827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.271509 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -141.832 Base-Backbone interact. energy: 4.444 local terms energy: -132.665432 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -561.433562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.433562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512494 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.051 local terms energy: -142.483304 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -499.048888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.048888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.964274 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -138.453 Base-Backbone interact. energy: 0.033 local terms energy: -129.420925 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 3.915 (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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -481.930379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.930379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.275074 (E_RNA) where: Base-Base interactions energy: -370.544 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.586 local terms energy: -114.145175 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -482.031045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.031045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.967226 (E_RNA) where: Base-Base interactions energy: -360.547 where: short stacking energy: -133.072 Base-Backbone interact. energy: 0.377 local terms energy: -123.797805 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -605.015659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.015659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184044 (E_RNA) where: Base-Base interactions energy: -438.199 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.003 local terms energy: -167.591853 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -598.044863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.044863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404359 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.001 local terms energy: -162.099457 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.935 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -599.989366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.221113 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.041 local terms energy: -161.347267 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.974 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -572.397273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.397273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212943 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.001 local terms energy: -151.552166 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -575.907344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.907344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.034236 (E_RNA) where: Base-Base interactions energy: -428.350 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.007 local terms energy: -148.583673 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -525.168393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.168393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.545935 (E_RNA) where: Base-Base interactions energy: -395.974 where: short stacking energy: -138.565 Base-Backbone interact. energy: 0.260 local terms energy: -129.831809 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -561.622834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.622834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932663 (E_RNA) where: Base-Base interactions energy: -405.257 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.025 local terms energy: -156.650685 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -516.507240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.507240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.490922 (E_RNA) where: Base-Base interactions energy: -383.429 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.270 local terms energy: -133.791493 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -40.081 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -488.008636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.008636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.767345 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -138.446 Base-Backbone interact. energy: 0.401 local terms energy: -110.321172 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -466.909093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.909093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.138788 (E_RNA) where: Base-Base interactions energy: -352.834 where: short stacking energy: -125.796 Base-Backbone interact. energy: 0.874 local terms energy: -117.178193 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -600.277157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.277157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487769 (E_RNA) where: Base-Base interactions energy: -440.785 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -159.701240 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.077 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: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.098567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.098567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.323927 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.163 local terms energy: -160.513997 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -593.787005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.787005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020214 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.001 local terms energy: -162.679620 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -587.702232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.702232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993596 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.590 local terms energy: -162.635590 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -572.061604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.061604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342706 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.001 local terms energy: -149.627594 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -563.431409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.431409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.979199 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.208 local terms energy: -148.727923 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.724 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -529.997147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.997147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.934044 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -138.086 Base-Backbone interact. energy: -0.162 local terms energy: -138.322429 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -39.780 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: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -506.006257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.006257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.281166 (E_RNA) where: Base-Base interactions energy: -374.432 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.096 local terms energy: -134.753351 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -493.471240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.471240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.112695 (E_RNA) where: Base-Base interactions energy: -370.118 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.371 local terms energy: -123.624348 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -37.344 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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -480.887899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.887899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.964693 (E_RNA) where: Base-Base interactions energy: -359.633 where: short stacking energy: -124.145 Base-Backbone interact. energy: 0.209 local terms energy: -124.540630 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -606.236422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.236422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.752723 (E_RNA) where: Base-Base interactions energy: -443.609 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.000 local terms energy: -163.143410 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -596.020864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.020864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.184549 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.000 local terms energy: -163.962679 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -602.128269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.128269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.277925 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.042 local terms energy: -161.453025 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -579.263377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.263377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815920 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.003 local terms energy: -151.701177 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -575.535977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.535977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.603023 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.074 local terms energy: -149.897334 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.178 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -566.936205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.936205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885467 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.002 local terms energy: -139.949748 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -508.261930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.261930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.794712 (E_RNA) where: Base-Base interactions energy: -385.201 where: short stacking energy: -138.853 Base-Backbone interact. energy: 1.967 local terms energy: -128.560136 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -519.675553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.675553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.429109 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.952 local terms energy: -123.032503 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -484.172495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.172495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.044367 (E_RNA) where: Base-Base interactions energy: -356.041 where: short stacking energy: -134.520 Base-Backbone interact. energy: -0.081 local terms energy: -130.922491 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -487.021918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.021918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.398973 (E_RNA) where: Base-Base interactions energy: -359.611 where: short stacking energy: -127.319 Base-Backbone interact. energy: 0.782 local terms energy: -133.570413 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -603.669371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.948769 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.001 local terms energy: -167.038895 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.636 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -593.657309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128651 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.001 local terms energy: -162.330788 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.950 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -590.440902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827135 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.003 local terms energy: -162.310724 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -575.913282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.913282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179279 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.004 local terms energy: -138.367661 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -575.467919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140074 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.134 local terms energy: -151.829865 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -515.257628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.257628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.287982 (E_RNA) where: Base-Base interactions energy: -387.754 where: short stacking energy: -136.106 Base-Backbone interact. energy: 0.149 local terms energy: -128.683090 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -36.755 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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -562.229003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.229003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.008752 (E_RNA) where: Base-Base interactions energy: -401.108 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.671 local terms energy: -161.237567 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -517.855454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.855454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.967761 (E_RNA) where: Base-Base interactions energy: -380.044 where: short stacking energy: -131.871 Base-Backbone interact. energy: 0.189 local terms energy: -139.112708 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -486.654326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.654326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.426628 (E_RNA) where: Base-Base interactions energy: -369.941 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.300 local terms energy: -122.185239 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 5.772 (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: 127 Temperature: 1.350000 Total energy: -512.290033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.290033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.024628 (E_RNA) where: Base-Base interactions energy: -376.127 where: short stacking energy: -145.003 Base-Backbone interact. energy: -1.026 local terms energy: -138.871334 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -606.671041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.972954 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.041 local terms energy: -167.124053 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -49.252 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: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -592.908216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206762 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.004 local terms energy: -163.137663 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -579.220475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.220475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493702 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.622 local terms energy: -154.040123 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -580.971138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.971138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.460711 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.620 local terms energy: -154.211026 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -532.580950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.580950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.066501 (E_RNA) where: Base-Base interactions energy: -391.096 where: short stacking energy: -143.636 Base-Backbone interact. energy: 2.291 local terms energy: -144.261306 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -571.094980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263835 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.001 local terms energy: -145.779394 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.161 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -558.998737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.998737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329231 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.006 local terms energy: -144.161897 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -529.448680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.448680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.921278 (E_RNA) where: Base-Base interactions energy: -393.698 where: short stacking energy: -143.956 Base-Backbone interact. energy: -1.341 local terms energy: -135.882494 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 1.473 (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: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -478.240126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.240126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.526826 (E_RNA) where: Base-Base interactions energy: -356.845 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.181 local terms energy: -124.500832 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 3.287 (S_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: 128 Temperature: 1.350000 Total energy: -471.994381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.994381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.609949 (E_RNA) where: Base-Base interactions energy: -364.795 where: short stacking energy: -126.379 Base-Backbone interact. energy: 1.063 local terms energy: -113.877651 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -603.108867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.214240 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.001 local terms energy: -168.778581 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.571 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -597.681660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.108285 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.002 local terms energy: -171.940831 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -574.345110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.590923 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.318 local terms energy: -152.460075 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -583.339161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.339161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.636864 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.004 local terms energy: -151.218491 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -524.535810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.535810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.934637 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -142.583 Base-Backbone interact. energy: 4.204 local terms energy: -146.182325 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -568.368063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.368063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109449 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.245 local terms energy: -152.933372 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -558.035080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.035080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.527559 (E_RNA) where: Base-Base interactions energy: -414.053 where: short stacking energy: -163.859 Base-Backbone interact. energy: 1.888 local terms energy: -148.124812 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -513.747535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.747535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.159318 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -138.377 Base-Backbone interact. energy: -1.381 local terms energy: -120.878054 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -471.227573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.227573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.177829 (E_RNA) where: Base-Base interactions energy: -344.569 where: short stacking energy: -123.397 Base-Backbone interact. energy: 1.259 local terms energy: -132.867891 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -486.336073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.336073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.044895 (E_RNA) where: Base-Base interactions energy: -358.894 where: short stacking energy: -125.313 Base-Backbone interact. energy: 1.287 local terms energy: -131.437497 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 2.709 (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: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -607.339463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.339463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.771003 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.000 local terms energy: -169.863176 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -609.103022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.103022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.272513 (E_RNA) where: Base-Base interactions energy: -448.141 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.041 local terms energy: -161.089747 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -580.687607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.286286 (E_RNA) where: Base-Base interactions energy: -429.193 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.001 local terms energy: -152.383175 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.599 (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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -587.745202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227327 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.000 local terms energy: -158.927357 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.667 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -569.782793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.782793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.229307 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.038 local terms energy: -146.002833 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -516.651536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.651536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.154903 (E_RNA) where: Base-Base interactions energy: -385.131 where: short stacking energy: -144.860 Base-Backbone interact. energy: -1.050 local terms energy: -135.973906 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -561.686183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.686183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.199026 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.006 local terms energy: -149.758350 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -494.430408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.430408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.491311 (E_RNA) where: Base-Base interactions energy: -357.729 where: short stacking energy: -129.517 Base-Backbone interact. energy: 1.618 local terms energy: -139.379812 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -496.362341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.362341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.650643 (E_RNA) where: Base-Base interactions energy: -383.702 where: short stacking energy: -142.993 Base-Backbone interact. energy: 2.503 local terms energy: -117.451645 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -453.442869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.442869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.751077 (E_RNA) where: Base-Base interactions energy: -323.365 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.822 local terms energy: -133.563775 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 4.308 (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: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -603.599940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.599940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.747831 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.000 local terms energy: -164.416629 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -605.489638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.489638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.844871 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.001 local terms energy: -166.578080 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -591.750533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.750533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.278797 (E_RNA) where: Base-Base interactions energy: -437.472 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.128 local terms energy: -158.494799 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.816 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -580.306732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142780 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.003 local terms energy: -156.829454 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -45.600 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -571.676248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.676248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.035097 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.008 local terms energy: -152.278434 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -562.266025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038636 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.284 local terms energy: -156.969472 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -516.268843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.268843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.728317 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.158 local terms energy: -143.308860 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -504.460719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.460719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.999598 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.437 local terms energy: -132.461380 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 1.539 (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: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -494.580003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.580003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.353506 (E_RNA) where: Base-Base interactions energy: -362.629 where: short stacking energy: -134.939 Base-Backbone interact. energy: -2.604 local terms energy: -134.120289 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -468.479279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.479279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.305438 (E_RNA) where: Base-Base interactions energy: -353.504 where: short stacking energy: -128.757 Base-Backbone interact. energy: 1.157 local terms energy: -116.958256 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -30.759 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -593.621947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018453 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.015 local terms energy: -161.823339 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -593.364908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586071 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.001 local terms energy: -159.979512 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -593.410067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.410067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471361 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.000 local terms energy: -159.947650 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -587.808353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.808353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419263 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.000 local terms energy: -153.983509 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -572.181012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939610 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.029 local terms energy: -151.971898 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -577.188096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.188096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.268226 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.314 local terms energy: -153.332572 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 1.080 (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: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -520.255738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.255738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.682562 (E_RNA) where: Base-Base interactions energy: -397.170 where: short stacking energy: -141.081 Base-Backbone interact. energy: 0.058 local terms energy: -123.570304 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -38.753 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: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -501.178002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.178002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.326498 (E_RNA) where: Base-Base interactions energy: -361.467 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.279 local terms energy: -140.580940 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 1.148 (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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -498.763886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.763886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.231199 (E_RNA) where: Base-Base interactions energy: -371.506 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.997 local terms energy: -129.725290 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -476.339092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.339092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.325925 (E_RNA) where: Base-Base interactions energy: -353.453 where: short stacking energy: -130.168 Base-Backbone interact. energy: -0.221 local terms energy: -125.651883 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -613.631689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.631689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.963693 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.001 local terms energy: -171.678636 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -602.296364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.296364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.589059 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.002 local terms energy: -174.916875 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -52.157 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: 133 Temperature: 1.000000 Total energy: -599.558346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.558346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.094817 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.122 local terms energy: -169.535652 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -51.152 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -586.914990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.342416 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -165.692 Base-Backbone interact. energy: 0.680 local terms energy: -160.166608 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -46.940 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -577.878586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.878586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342157 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.280 local terms energy: -151.985119 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -563.997402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.997402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.209822 (E_RNA) where: Base-Base interactions energy: -411.126 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.003 local terms energy: -153.080865 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -511.432432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.432432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.148473 (E_RNA) where: Base-Base interactions energy: -384.976 where: short stacking energy: -140.754 Base-Backbone interact. energy: 0.798 local terms energy: -129.970526 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -509.229479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.229479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.188571 (E_RNA) where: Base-Base interactions energy: -373.437 where: short stacking energy: -135.378 Base-Backbone interact. energy: -0.562 local terms energy: -136.190141 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -40.542 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -491.344254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.344254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.640739 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -132.677 Base-Backbone interact. energy: 1.843 local terms energy: -124.466274 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -489.629765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.629765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.407801 (E_RNA) where: Base-Base interactions energy: -379.446 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.565 local terms energy: -110.397207 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -35.713 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: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -600.857887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.857887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.874246 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.240 local terms energy: -160.810183 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -596.691234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.691234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910762 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.002 local terms energy: -160.920079 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -584.948270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.000345 (E_RNA) where: Base-Base interactions energy: -442.671 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.003 local terms energy: -142.327089 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.536 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -580.170040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.170040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.887060 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.002 local terms energy: -158.207856 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -575.419659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.419659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.567206 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.003 local terms energy: -150.155441 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -563.896337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.896337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.166783 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.003 local terms energy: -152.005526 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.023 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -504.598807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.598807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.179428 (E_RNA) where: Base-Base interactions energy: -384.114 where: short stacking energy: -140.819 Base-Backbone interact. energy: 2.416 local terms energy: -124.481666 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -507.873599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.873599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.123281 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -147.984 Base-Backbone interact. energy: 0.124 local terms energy: -121.067792 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -492.121789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.121789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.454715 (E_RNA) where: Base-Base interactions energy: -365.950 where: short stacking energy: -136.728 Base-Backbone interact. energy: 7.039 local terms energy: -135.543981 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -474.469478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.469478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.708269 (E_RNA) where: Base-Base interactions energy: -353.626 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.850 local terms energy: -123.232083 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 3.239 (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: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -601.327278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.327278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.575297 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.002 local terms energy: -164.033848 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -603.150600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.150600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.362225 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.003 local terms energy: -165.427793 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -598.309586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.309586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.443505 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.002 local terms energy: -167.331327 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -574.974484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.219048 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.019 local terms energy: -151.081448 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -576.570761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.570761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355115 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.047 local terms energy: -149.774568 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -571.025416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.025416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298299 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.148 local terms energy: -157.945418 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -46.622 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -515.532450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.532450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.847509 (E_RNA) where: Base-Base interactions energy: -394.295 where: short stacking energy: -139.384 Base-Backbone interact. energy: 5.559 local terms energy: -127.111753 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -40.935 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: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -507.179320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.179320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.615894 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -135.620 Base-Backbone interact. energy: -2.038 local terms energy: -128.768328 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -502.654207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.654207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.420980 (E_RNA) where: Base-Base interactions energy: -365.230 where: short stacking energy: -136.985 Base-Backbone interact. energy: 2.377 local terms energy: -143.567783 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -494.084008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.084008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.457827 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -134.594 Base-Backbone interact. energy: -0.800 local terms energy: -123.774784 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -602.155163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.447770 (E_RNA) where: Base-Base interactions energy: -440.165 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.000 local terms energy: -162.282531 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -595.065393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.065393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374653 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.413 local terms energy: -164.994075 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -46.419 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -587.493013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.493013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779922 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.000 local terms energy: -156.601761 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -583.404315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.404315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.852156 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.001 local terms energy: -148.709362 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -50.282 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: 136 Temperature: 1.100000 Total energy: -567.953168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.953168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330394 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.241 local terms energy: -151.855834 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -574.362239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.362239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867833 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.587 local terms energy: -154.290738 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.219 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -512.242799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.242799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.939743 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -141.866 Base-Backbone interact. energy: 1.745 local terms energy: -139.859504 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -38.311 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: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -505.675220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.675220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.663051 (E_RNA) where: Base-Base interactions energy: -369.596 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.225 local terms energy: -136.842197 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -39.550 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: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -488.587213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.587213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.504199 (E_RNA) where: Base-Base interactions energy: -375.153 where: short stacking energy: -130.682 Base-Backbone interact. energy: 5.479 local terms energy: -126.830148 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -476.127441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.127441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.666698 (E_RNA) where: Base-Base interactions energy: -351.660 where: short stacking energy: -127.568 Base-Backbone interact. energy: -0.662 local terms energy: -126.345076 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -607.568172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772931 (E_RNA) where: Base-Base interactions energy: -444.668 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.000 local terms energy: -163.105060 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -598.134385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.134385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583643 (E_RNA) where: Base-Base interactions energy: -429.606 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.002 local terms energy: -169.242726 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -587.678507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.841898 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.001 local terms energy: -158.302350 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -588.771523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556566 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.250 local terms energy: -156.979963 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -581.254594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.254594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.454568 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.241 local terms energy: -148.968837 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -573.997052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.997052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494727 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.001 local terms energy: -144.062255 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -515.912949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.912949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.158914 (E_RNA) where: Base-Base interactions energy: -378.119 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.177 local terms energy: -140.862929 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -496.949145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.949145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.163134 (E_RNA) where: Base-Base interactions energy: -371.918 where: short stacking energy: -126.648 Base-Backbone interact. energy: -0.396 local terms energy: -126.849535 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -514.001284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.001284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.668481 (E_RNA) where: Base-Base interactions energy: -376.783 where: short stacking energy: -134.177 Base-Backbone interact. energy: 0.487 local terms energy: -138.372501 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -462.168485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.168485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.718856 (E_RNA) where: Base-Base interactions energy: -334.511 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.418 local terms energy: -132.789477 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 5.550 (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: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -615.009388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.009388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.143920 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.001 local terms energy: -172.056589 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -601.307396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.307396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.410062 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.007 local terms energy: -169.395148 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -597.896519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.110834 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.632 local terms energy: -160.944820 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -586.346904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.606822 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.001 local terms energy: -155.435501 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -565.853023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.853023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.102990 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.005 local terms energy: -155.837892 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -578.157692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.157692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604975 (E_RNA) where: Base-Base interactions energy: -429.193 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.001 local terms energy: -149.410660 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -50.315 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: 138 Temperature: 1.200000 Total energy: -512.524405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.280675 (E_RNA) where: Base-Base interactions energy: -382.504 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.638 local terms energy: -133.138914 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 3.756 (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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -511.736666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.736666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.857742 (E_RNA) where: Base-Base interactions energy: -381.105 where: short stacking energy: -138.867 Base-Backbone interact. energy: -1.173 local terms energy: -130.579093 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -495.468771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.468771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.588449 (E_RNA) where: Base-Base interactions energy: -358.059 where: short stacking energy: -133.497 Base-Backbone interact. energy: -0.162 local terms energy: -139.367614 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -483.640298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.640298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.503284 (E_RNA) where: Base-Base interactions energy: -370.142 where: short stacking energy: -129.362 Base-Backbone interact. energy: -0.154 local terms energy: -119.207726 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -610.042522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.042522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.229421 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.041 local terms energy: -170.515313 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -600.252201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.252201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.665179 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.003 local terms energy: -165.387713 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -588.370001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.370001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.898786 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.001 local terms energy: -156.404518 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -577.778153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.778153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915928 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.003 local terms energy: -150.668163 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -580.189179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.834808 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.046 local terms energy: -159.599132 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -577.508257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.508257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.697905 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.486 local terms energy: -149.102445 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.766 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: 139 Temperature: 1.200000 Total energy: -517.373529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.373529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.493480 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -144.234 Base-Backbone interact. energy: 0.095 local terms energy: -131.553452 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -522.174243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.391656 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -140.919 Base-Backbone interact. energy: -0.343 local terms energy: -136.027479 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -495.718080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.718080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.616082 (E_RNA) where: Base-Base interactions energy: -369.554 where: short stacking energy: -136.099 Base-Backbone interact. energy: 1.461 local terms energy: -128.523334 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -40.324 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: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -475.982241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.982241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.841332 (E_RNA) where: Base-Base interactions energy: -354.188 where: short stacking energy: -128.559 Base-Backbone interact. energy: -0.503 local terms energy: -123.150115 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -38.159 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -609.361901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.361901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.730120 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.044 local terms energy: -172.034060 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -593.747701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.747701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196407 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.000 local terms energy: -158.214999 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -603.543895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.543895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.623974 (E_RNA) where: Base-Base interactions energy: -443.381 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.001 local terms energy: -160.241360 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -583.941199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.941199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447919 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.008 local terms energy: -150.535139 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -50.343 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: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -582.619618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.882546 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.241 local terms energy: -156.249057 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -567.244135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622536 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.004 local terms energy: -153.209457 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -503.513299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.513299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.455953 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -136.500 Base-Backbone interact. energy: 0.882 local terms energy: -120.106933 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -508.999398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.999398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.875679 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -136.260 Base-Backbone interact. energy: -1.002 local terms energy: -123.142267 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -499.289665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.289665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.862600 (E_RNA) where: Base-Base interactions energy: -368.556 where: short stacking energy: -135.602 Base-Backbone interact. energy: 1.701 local terms energy: -136.007886 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 3.573 (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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -493.926546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.926546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.601220 (E_RNA) where: Base-Base interactions energy: -371.659 where: short stacking energy: -137.925 Base-Backbone interact. energy: 4.974 local terms energy: -128.916997 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -39.646 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: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -602.959130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.231793 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.002 local terms energy: -164.881671 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -598.602335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.602335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.886743 (E_RNA) where: Base-Base interactions energy: -433.924 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.002 local terms energy: -164.961231 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -594.809206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.116651 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.001 local terms energy: -160.099390 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -579.800795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.221759 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.000 local terms energy: -156.351753 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -585.016664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.016664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.429589 (E_RNA) where: Base-Base interactions energy: -424.411 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.001 local terms energy: -161.017569 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.954 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: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -576.155559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.155559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.406581 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.002 local terms energy: -152.737642 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -49.449 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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -504.947392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.947392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.703080 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -138.136 Base-Backbone interact. energy: 2.315 local terms energy: -131.749760 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -508.216029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.634409 (E_RNA) where: Base-Base interactions energy: -373.236 where: short stacking energy: -132.166 Base-Backbone interact. energy: 0.655 local terms energy: -137.053163 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -495.546675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.546675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.840195 (E_RNA) where: Base-Base interactions energy: -375.591 where: short stacking energy: -137.506 Base-Backbone interact. energy: 5.480 local terms energy: -131.729388 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 6.294 (S_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: 141 Temperature: 1.350000 Total energy: -491.605902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.605902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.254227 (E_RNA) where: Base-Base interactions energy: -369.802 where: short stacking energy: -143.506 Base-Backbone interact. energy: 2.894 local terms energy: -127.345566 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -611.192596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.192596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.452252 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.001 local terms energy: -171.611794 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -49.928 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: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -600.302744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.417538 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.002 local terms energy: -162.061932 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -587.961015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.047516 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.000 local terms energy: -154.829963 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -591.167060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.167060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927300 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.734 local terms energy: -156.377919 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -586.824694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.824694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.049753 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.001 local terms energy: -163.576227 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -574.700399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.700399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431668 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.238 local terms energy: -151.952536 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -52.267 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: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -526.392654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.392654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.314217 (E_RNA) where: Base-Base interactions energy: -382.503 where: short stacking energy: -131.235 Base-Backbone interact. energy: 1.539 local terms energy: -148.350800 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -506.146415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.146415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.465538 (E_RNA) where: Base-Base interactions energy: -378.347 where: short stacking energy: -137.994 Base-Backbone interact. energy: -0.480 local terms energy: -130.639032 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -500.474163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.474163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.015363 (E_RNA) where: Base-Base interactions energy: -377.069 where: short stacking energy: -131.712 Base-Backbone interact. energy: -0.596 local terms energy: -128.351074 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 5.541 (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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -480.531567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.672578 (E_RNA) where: Base-Base interactions energy: -350.519 where: short stacking energy: -125.050 Base-Backbone interact. energy: -0.589 local terms energy: -131.564867 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -37.975 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: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -606.890205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080681 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.000 local terms energy: -165.919524 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -590.507216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631546 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.044 local terms energy: -162.946252 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -46.089 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -591.227354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.227354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.397792 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.574 local terms energy: -160.710728 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -586.287040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.287040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.222854 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.001 local terms energy: -160.956977 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -572.999776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.999776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172081 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.001 local terms energy: -154.530801 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -552.146689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.146689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.209018 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -150.768 Base-Backbone interact. energy: 1.063 local terms energy: -147.316351 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -39.296 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -568.473554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.473554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.770447 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.042 local terms energy: -146.129737 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -47.132 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: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -511.597012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.597012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.661996 (E_RNA) where: Base-Base interactions energy: -373.962 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.253 local terms energy: -139.447254 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -497.261899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.261899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.438098 (E_RNA) where: Base-Base interactions energy: -374.537 where: short stacking energy: -134.705 Base-Backbone interact. energy: 1.461 local terms energy: -125.362337 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -491.173424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.173424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.496169 (E_RNA) where: Base-Base interactions energy: -360.652 where: short stacking energy: -132.652 Base-Backbone interact. energy: -0.576 local terms energy: -135.267277 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -42.860 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: 144 Temperature: 0.900000 Total energy: -602.296018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.296018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.447651 (E_RNA) where: Base-Base interactions energy: -447.732 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.002 local terms energy: -154.714145 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.965 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: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -606.780642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.780642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.918485 (E_RNA) where: Base-Base interactions energy: -446.615 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.003 local terms energy: -160.300242 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -591.567975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.567975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928161 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.000 local terms energy: -162.492531 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -586.207339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479880 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.001 local terms energy: -156.228185 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -577.333765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.333765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.949526 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.128 local terms energy: -158.878568 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -526.750867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.076018 (E_RNA) where: Base-Base interactions energy: -392.422 where: short stacking energy: -143.440 Base-Backbone interact. energy: 0.199 local terms energy: -139.853362 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -563.832206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.832206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.590512 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.003 local terms energy: -152.475141 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -523.002201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.002201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.792262 (E_RNA) where: Base-Base interactions energy: -388.477 where: short stacking energy: -143.671 Base-Backbone interact. energy: 0.496 local terms energy: -135.811648 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -487.255176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.255176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.415095 (E_RNA) where: Base-Base interactions energy: -370.030 where: short stacking energy: -126.056 Base-Backbone interact. energy: -0.278 local terms energy: -119.106555 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -480.888678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.888678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.480335 (E_RNA) where: Base-Base interactions energy: -358.401 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.082 local terms energy: -123.997664 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -605.633233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102123 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.001 local terms energy: -172.332974 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.075 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -596.310746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524264 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.001 local terms energy: -156.942523 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -48.297 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: 145 Temperature: 1.000000 Total energy: -588.689347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.689347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.985034 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.241 local terms energy: -155.278793 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -584.669429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.057299 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.041 local terms energy: -157.191275 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -583.810111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.810111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.175946 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.002 local terms energy: -152.303876 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -568.033980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.033980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615879 (E_RNA) where: Base-Base interactions energy: -425.019 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.002 local terms energy: -143.595246 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.366 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: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -521.543702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.543702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.437493 (E_RNA) where: Base-Base interactions energy: -385.500 where: short stacking energy: -143.324 Base-Backbone interact. energy: 0.142 local terms energy: -137.079783 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -514.121487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.121487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667345 (E_RNA) where: Base-Base interactions energy: -387.609 where: short stacking energy: -142.892 Base-Backbone interact. energy: 1.948 local terms energy: -131.006370 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 2.546 (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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -477.197320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.197320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.377235 (E_RNA) where: Base-Base interactions energy: -360.598 where: short stacking energy: -135.506 Base-Backbone interact. energy: 0.242 local terms energy: -120.544978 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -511.215587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.215587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.409747 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -135.355 Base-Backbone interact. energy: 0.229 local terms energy: -130.149610 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 1.194 (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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -608.193343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.273185 (E_RNA) where: Base-Base interactions energy: -448.420 where: short stacking energy: -176.862 Base-Backbone interact. energy: -0.138 local terms energy: -159.715434 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -50.009 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -608.922147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.922147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.325322 (E_RNA) where: Base-Base interactions energy: -438.768 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.156 local terms energy: -171.690431 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -593.075800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252238 (E_RNA) where: Base-Base interactions energy: -439.013 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.001 local terms energy: -154.238160 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -583.232982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.232982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697675 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.026 local terms energy: -150.604328 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -581.709922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.709922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.094569 (E_RNA) where: Base-Base interactions energy: -425.740 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.487 local terms energy: -157.041285 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -575.740412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803962 (E_RNA) where: Base-Base interactions energy: -424.283 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.050 local terms energy: -151.471853 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -532.264478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.264478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.918323 (E_RNA) where: Base-Base interactions energy: -395.852 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.403 local terms energy: -136.664015 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -41.575 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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -522.385823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.385823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.331942 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -145.551 Base-Backbone interact. energy: 2.832 local terms energy: -143.243033 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -492.149994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.149994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215091 (E_RNA) where: Base-Base interactions energy: -360.777 where: short stacking energy: -132.488 Base-Backbone interact. energy: 0.184 local terms energy: -135.861279 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -479.003977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.003977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.821998 (E_RNA) where: Base-Base interactions energy: -351.555 where: short stacking energy: -136.844 Base-Backbone interact. energy: 0.982 local terms energy: -133.249361 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -600.703480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.703480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812582 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.001 local terms energy: -158.602141 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -599.785005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.785005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086945 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.002 local terms energy: -161.620615 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.932 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: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -587.844639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.844639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.210502 (E_RNA) where: Base-Base interactions energy: -430.137 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.211 local terms energy: -157.863118 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -587.077524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.077524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460325 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.000 local terms energy: -159.974327 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -580.861174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.861174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987130 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.002 local terms energy: -158.633768 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -522.242723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.242723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.998336 (E_RNA) where: Base-Base interactions energy: -394.237 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.215 local terms energy: -129.546508 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -38.092 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -563.393298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.393298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875481 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.003 local terms energy: -147.782620 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -515.173272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.173272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.974074 (E_RNA) where: Base-Base interactions energy: -393.891 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.176 local terms energy: -123.906962 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -514.546861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.546861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.271439 (E_RNA) where: Base-Base interactions energy: -387.083 where: short stacking energy: -142.504 Base-Backbone interact. energy: -0.561 local terms energy: -129.627083 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 2.725 (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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -487.153268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.153268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.423072 (E_RNA) where: Base-Base interactions energy: -371.914 where: short stacking energy: -137.704 Base-Backbone interact. energy: 1.814 local terms energy: -121.322668 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -601.519362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.519362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770072 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.005 local terms energy: -162.522538 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -595.080657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.327965 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.001 local terms energy: -160.049465 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.934 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: 148 Temperature: 1.000000 Total energy: -595.500530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.500530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.787771 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.004 local terms energy: -167.972928 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -573.289353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.289353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737159 (E_RNA) where: Base-Base interactions energy: -428.626 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.002 local terms energy: -146.066467 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -578.959439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.959439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592088 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.002 local terms energy: -154.220093 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -526.565442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.565442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.825741 (E_RNA) where: Base-Base interactions energy: -374.470 where: short stacking energy: -135.954 Base-Backbone interact. energy: -1.323 local terms energy: -155.032152 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -568.054370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917683 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.007 local terms energy: -151.585066 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.717 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -509.538808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.294456 (E_RNA) where: Base-Base interactions energy: -371.089 where: short stacking energy: -136.754 Base-Backbone interact. energy: 5.639 local terms energy: -144.844295 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -40.044 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: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -506.063183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.063183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.402619 (E_RNA) where: Base-Base interactions energy: -384.091 where: short stacking energy: -144.910 Base-Backbone interact. energy: 2.389 local terms energy: -126.632116 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -492.443959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.443959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.792142 (E_RNA) where: Base-Base interactions energy: -379.193 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.310 local terms energy: -114.289537 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -607.036041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.036041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.306705 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.157 local terms energy: -170.238200 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -600.520044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.520044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.826285 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.001 local terms energy: -164.463341 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -588.572507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919522 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -149.202649 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -585.561003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.083841 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.211 local terms energy: -157.578174 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -582.462822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506259 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.002 local terms energy: -154.130884 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -52.425 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -571.922873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.922873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.401338 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.002 local terms energy: -159.137278 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -533.565923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.565923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275214 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.332 local terms energy: -131.474580 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -40.826 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -502.571453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.571453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.916062 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.031 local terms energy: -128.356369 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -491.409057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.409057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.564730 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -124.248 Base-Backbone interact. energy: -0.321 local terms energy: -129.586532 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -487.753182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.753182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.705277 (E_RNA) where: Base-Base interactions energy: -366.067 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.465 local terms energy: -129.173456 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 7.952 (S_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: 150 Temperature: 0.900000 Total energy: -605.312654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.312654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.426633 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.002 local terms energy: -167.104951 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -600.188437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316982 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.003 local terms energy: -164.773666 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -589.095556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.095556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265794 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.002 local terms energy: -156.216987 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -578.123024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.422315 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -148.492473 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -576.932373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153312 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.001 local terms energy: -157.791373 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -570.164913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.636220 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.123 local terms energy: -148.995473 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -49.313 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: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -512.764191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.764191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.859864 (E_RNA) where: Base-Base interactions energy: -386.695 where: short stacking energy: -140.081 Base-Backbone interact. energy: -1.689 local terms energy: -127.476244 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -519.878828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.878828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.845543 (E_RNA) where: Base-Base interactions energy: -378.083 where: short stacking energy: -142.471 Base-Backbone interact. energy: 0.575 local terms energy: -144.337234 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -496.587393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.587393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.724561 (E_RNA) where: Base-Base interactions energy: -376.116 where: short stacking energy: -142.684 Base-Backbone interact. energy: 4.195 local terms energy: -127.804155 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -456.461441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.461441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.636781 (E_RNA) where: Base-Base interactions energy: -350.279 where: short stacking energy: -127.201 Base-Backbone interact. energy: 5.754 local terms energy: -118.111201 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -607.889462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.889462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982680 (E_RNA) where: Base-Base interactions energy: -443.986 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.000 local terms energy: -163.996383 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -597.830526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.830526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169135 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.009 local terms energy: -165.721398 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -582.527992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.797234 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.006 local terms energy: -156.602888 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -593.071319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.071319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458197 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.001 local terms energy: -167.835754 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -568.910551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.364298 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.094 local terms energy: -145.246432 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -526.229327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.229327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.534465 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.708 local terms energy: -132.413833 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 1.305 (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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -567.691156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762648 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.028 local terms energy: -154.473525 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -49.931 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: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -529.016832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.016832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.953655 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -145.871 Base-Backbone interact. energy: 0.324 local terms energy: -137.973938 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -41.313 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: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -505.591808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.591808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.328438 (E_RNA) where: Base-Base interactions energy: -384.148 where: short stacking energy: -133.496 Base-Backbone interact. energy: 0.409 local terms energy: -122.589699 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -40.954 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -474.598956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.598956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.552629 (E_RNA) where: Base-Base interactions energy: -362.449 where: short stacking energy: -128.838 Base-Backbone interact. energy: 0.770 local terms energy: -115.874042 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -598.839169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.042237 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.002 local terms energy: -161.118604 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.876 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -594.531063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.531063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.725952 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.123 local terms energy: -155.245747 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -588.604980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.604980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840819 (E_RNA) where: Base-Base interactions energy: -422.843 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.000 local terms energy: -165.997761 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -49.144 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: 152 Temperature: 1.050000 Total energy: -572.386294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.386294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696216 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.003 local terms energy: -151.375961 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.408 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: 152 Temperature: 1.100000 Total energy: -564.371963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.371963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.719060 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.051 local terms energy: -151.823591 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.884 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -523.744963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.744963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082494 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -141.494 Base-Backbone interact. energy: 2.585 local terms energy: -131.940768 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -529.876566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.876566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.707406 (E_RNA) where: Base-Base interactions energy: -398.072 where: short stacking energy: -142.199 Base-Backbone interact. energy: 1.285 local terms energy: -134.919711 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -548.490290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.490290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.343683 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -152.753 Base-Backbone interact. energy: 0.240 local terms energy: -149.833946 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -495.094717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.094717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.141870 (E_RNA) where: Base-Base interactions energy: -377.070 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.777 local terms energy: -119.294455 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -478.786302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.786302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.679825 (E_RNA) where: Base-Base interactions energy: -345.110 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.582 local terms energy: -136.987615 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -600.832076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.832076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093267 (E_RNA) where: Base-Base interactions energy: -446.235 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.001 local terms energy: -154.857338 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -608.078169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.162886 (E_RNA) where: Base-Base interactions energy: -441.458 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.000 local terms energy: -166.704293 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -592.631656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674487 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.144 local terms energy: -164.151619 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -574.878114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.878114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.336305 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.001 local terms energy: -149.403586 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.900 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -566.529778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.529778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.727750 (E_RNA) where: Base-Base interactions energy: -421.277 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.006 local terms energy: -145.445373 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -529.343195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.343195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.860560 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -138.449 Base-Backbone interact. energy: 0.304 local terms energy: -131.000785 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -38.134 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -508.419471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.419471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.321660 (E_RNA) where: Base-Base interactions energy: -388.215 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.779 local terms energy: -123.788104 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -562.523016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.050415 (E_RNA) where: Base-Base interactions energy: -410.167 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.034 local terms energy: -154.964467 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -500.576585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.576585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.742820 (E_RNA) where: Base-Base interactions energy: -373.912 where: short stacking energy: -136.187 Base-Backbone interact. energy: 1.982 local terms energy: -130.812421 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -488.923001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.923001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.942132 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -134.787 Base-Backbone interact. energy: -0.401 local terms energy: -115.671134 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -36.367 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -606.841033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.841033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.133825 (E_RNA) where: Base-Base interactions energy: -442.083 where: short stacking energy: -178.080 Base-Backbone interact. energy: -0.402 local terms energy: -164.648941 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -605.863537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.863537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.569118 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.000 local terms energy: -164.279499 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.247 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -592.253296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.253296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.559700 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.005 local terms energy: -154.851992 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -593.400638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505036 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.000 local terms energy: -165.662068 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -580.712511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.712511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.152881 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.020 local terms energy: -157.694091 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -546.273761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.273761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.611000 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.047 local terms energy: -140.754380 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -562.324703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.324703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.590244 (E_RNA) where: Base-Base interactions energy: -409.562 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.005 local terms energy: -153.024180 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -500.885893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.885893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.235796 (E_RNA) where: Base-Base interactions energy: -375.815 where: short stacking energy: -141.725 Base-Backbone interact. energy: 2.121 local terms energy: -128.541783 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -38.725 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: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -506.136153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.136153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.066615 (E_RNA) where: Base-Base interactions energy: -373.495 where: short stacking energy: -138.018 Base-Backbone interact. energy: 0.465 local terms energy: -135.036941 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 1.930 (S_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: 154 Temperature: 1.350000 Total energy: -477.401418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.401418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.061697 (E_RNA) where: Base-Base interactions energy: -364.611 where: short stacking energy: -132.542 Base-Backbone interact. energy: 0.329 local terms energy: -113.780127 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -617.286216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.286216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.719391 (E_RNA) where: Base-Base interactions energy: -451.266 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.001 local terms energy: -166.452470 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -596.206887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626144 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.638 local terms energy: -155.683712 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -596.557646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.557646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596705 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.124 local terms energy: -156.332772 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.160 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -592.167540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.167540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583017 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.001 local terms energy: -165.883308 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -588.328384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.328384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.795645 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.003 local terms energy: -159.935024 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -51.126 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -555.850569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.850569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.228916 (E_RNA) where: Base-Base interactions energy: -412.046 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.253 local terms energy: -144.023659 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -521.561073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.561073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.468406 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -145.436 Base-Backbone interact. energy: 1.624 local terms energy: -132.276126 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -490.837942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.837942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.078225 (E_RNA) where: Base-Base interactions energy: -354.253 where: short stacking energy: -129.332 Base-Backbone interact. energy: -0.223 local terms energy: -140.681090 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -512.618792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.618792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.484280 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.322 local terms energy: -127.251841 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -497.831605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.831605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.007417 (E_RNA) where: Base-Base interactions energy: -379.543 where: short stacking energy: -131.346 Base-Backbone interact. energy: 1.388 local terms energy: -121.852209 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -603.483311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.483311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.691601 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.041 local terms energy: -170.636403 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -48.661 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -602.708916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.708916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.046781 (E_RNA) where: Base-Base interactions energy: -440.285 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.003 local terms energy: -162.758983 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -600.243848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852926 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.000 local terms energy: -161.801998 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -585.897781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.897781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010316 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.127 local terms energy: -155.274003 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.173 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: 156 Temperature: 1.100000 Total energy: -570.014349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.014349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.167626 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.004 local terms energy: -149.617577 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -569.479225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.479225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623281 (E_RNA) where: Base-Base interactions energy: -416.804 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.002 local terms energy: -153.443488 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -513.544552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.525753 (E_RNA) where: Base-Base interactions energy: -388.349 where: short stacking energy: -139.164 Base-Backbone interact. energy: -2.215 local terms energy: -126.029517 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -516.728148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.728148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.500600 (E_RNA) where: Base-Base interactions energy: -383.785 where: short stacking energy: -139.318 Base-Backbone interact. energy: 2.972 local terms energy: -137.687789 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -486.963926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.963926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.237403 (E_RNA) where: Base-Base interactions energy: -365.491 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.164 local terms energy: -124.582683 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -471.172364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.172364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.393383 (E_RNA) where: Base-Base interactions energy: -349.311 where: short stacking energy: -125.925 Base-Backbone interact. energy: 0.164 local terms energy: -124.246332 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -604.367268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.367268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.992566 (E_RNA) where: Base-Base interactions energy: -442.575 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.003 local terms energy: -162.414662 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -602.221062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970111 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.001 local terms energy: -168.696149 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -603.404539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.404539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.494114 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.003 local terms energy: -161.624118 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -583.430673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.628386 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.001 local terms energy: -159.132194 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -568.437323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879446 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.000 local terms energy: -148.487626 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -576.084919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.084919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473732 (E_RNA) where: Base-Base interactions energy: -416.254 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.001 local terms energy: -161.508732 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 1.389 (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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -512.765914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.765914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.637068 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -135.543 Base-Backbone interact. energy: 1.024 local terms energy: -135.628875 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -511.824613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.824613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.149995 (E_RNA) where: Base-Base interactions energy: -380.086 where: short stacking energy: -133.570 Base-Backbone interact. energy: 1.585 local terms energy: -135.649175 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -495.226109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.226109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.889389 (E_RNA) where: Base-Base interactions energy: -374.621 where: short stacking energy: -137.082 Base-Backbone interact. energy: 1.359 local terms energy: -123.628275 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -446.376351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.376351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.310856 (E_RNA) where: Base-Base interactions energy: -351.097 where: short stacking energy: -128.195 Base-Backbone interact. energy: 3.402 local terms energy: -101.616419 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -612.818500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.818500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.957043 (E_RNA) where: Base-Base interactions energy: -441.016 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.001 local terms energy: -171.939587 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.576 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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -586.287519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.287519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.432899 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.000 local terms energy: -151.586961 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -593.204677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532293 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.001 local terms energy: -155.291304 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -595.365406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.365406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.012732 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.011 local terms energy: -155.819675 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -50.097 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: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -589.616220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.895100 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.003 local terms energy: -165.264256 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -564.382487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.382487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.173112 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.004 local terms energy: -145.489907 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -527.678973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.987961 (E_RNA) where: Base-Base interactions energy: -390.915 where: short stacking energy: -142.451 Base-Backbone interact. energy: -0.550 local terms energy: -139.009437 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -505.329619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.329619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.637201 (E_RNA) where: Base-Base interactions energy: -376.378 where: short stacking energy: -132.666 Base-Backbone interact. energy: -1.340 local terms energy: -129.919833 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 2.308 (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: 158 Temperature: 1.300000 Total energy: -441.201175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.201175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.452016 (E_RNA) where: Base-Base interactions energy: -344.932 where: short stacking energy: -129.475 Base-Backbone interact. energy: 5.321 local terms energy: -105.840334 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -474.455212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.455212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.215459 (E_RNA) where: Base-Base interactions energy: -346.459 where: short stacking energy: -133.718 Base-Backbone interact. energy: 1.763 local terms energy: -138.518755 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 8.760 (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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -602.548527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.548527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.681069 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.001 local terms energy: -163.019936 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -593.116024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447744 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.000 local terms energy: -156.086754 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -47.307 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -593.615066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.615066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834872 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.402 local terms energy: -161.546704 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -581.228276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.460376 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.002 local terms energy: -157.929125 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -577.812511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.058348 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.003 local terms energy: -150.800432 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -564.731710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007085 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.132 local terms energy: -150.175633 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -50.694 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: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -514.057286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.057286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.517955 (E_RNA) where: Base-Base interactions energy: -380.758 where: short stacking energy: -145.075 Base-Backbone interact. energy: -1.734 local terms energy: -132.025685 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -39.908 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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -499.305413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.305413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.198379 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.314 local terms energy: -130.884689 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -478.239727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.239727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.525106 (E_RNA) where: Base-Base interactions energy: -354.629 where: short stacking energy: -123.995 Base-Backbone interact. energy: -0.453 local terms energy: -126.443839 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -452.164756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.164756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.149322 (E_RNA) where: Base-Base interactions energy: -356.335 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.393 local terms energy: -98.421560 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -610.182211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.182211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.700489 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.005 local terms energy: -173.563624 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.185 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -590.233369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.233369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751559 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.001 local terms energy: -150.956267 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -584.279413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.279413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.619088 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.004 local terms energy: -157.277387 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -588.887915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.997303 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.041 local terms energy: -161.492337 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.109 (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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -587.703344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.703344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005256 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.217 local terms energy: -161.443283 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -51.997 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -572.076070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.076070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.185261 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.059 local terms energy: -149.720152 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.622 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -526.206810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.206810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.803888 (E_RNA) where: Base-Base interactions energy: -397.896 where: short stacking energy: -144.274 Base-Backbone interact. energy: 0.222 local terms energy: -129.129829 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -41.303 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -499.514164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.514164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.656327 (E_RNA) where: Base-Base interactions energy: -369.812 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.654 local terms energy: -130.337404 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -489.541399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.541399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.459410 (E_RNA) where: Base-Base interactions energy: -365.981 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.667 local terms energy: -125.811219 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 2.918 (S_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: 160 Temperature: 1.350000 Total energy: -476.194164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.194164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.663017 (E_RNA) where: Base-Base interactions energy: -352.665 where: short stacking energy: -129.202 Base-Backbone interact. energy: 2.668 local terms energy: -129.665970 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 3.469 (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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -605.096398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.096398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243365 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.001 local terms energy: -162.940939 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -590.934324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.934324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.518216 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.240 local terms energy: -154.272830 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -590.883659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.000089 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.002 local terms energy: -157.491916 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -580.952546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189741 (E_RNA) where: Base-Base interactions energy: -423.016 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.000 local terms energy: -158.172817 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.152 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: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -579.448630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877306 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.000 local terms energy: -153.922382 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -570.644664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.644664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.286294 (E_RNA) where: Base-Base interactions energy: -415.497 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.486 local terms energy: -155.303030 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.057 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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -522.469264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.469264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.716080 (E_RNA) where: Base-Base interactions energy: -387.275 where: short stacking energy: -136.441 Base-Backbone interact. energy: 3.873 local terms energy: -140.314799 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 1.247 (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: 161 Temperature: 1.250000 Total energy: -506.267510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.267510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.697403 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -145.484 Base-Backbone interact. energy: 0.012 local terms energy: -121.777876 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -496.874091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.874091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.967829 (E_RNA) where: Base-Base interactions energy: -378.069 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.880 local terms energy: -119.019036 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -469.565924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.565924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.338298 (E_RNA) where: Base-Base interactions energy: -353.240 where: short stacking energy: -124.057 Base-Backbone interact. energy: 0.528 local terms energy: -118.626271 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -603.450133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.450133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.765830 (E_RNA) where: Base-Base interactions energy: -450.486 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.001 local terms energy: -154.382269 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -597.998086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292215 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.002 local terms energy: -159.765545 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -48.807 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -589.050308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523444 (E_RNA) where: Base-Base interactions energy: -437.631 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.010 local terms energy: -152.371218 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -589.257716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.587586 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.000 local terms energy: -159.873960 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -582.023554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582188 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.001 local terms energy: -155.032637 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -569.983869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.983869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.997017 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.004 local terms energy: -149.847019 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -517.938581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.938581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.240058 (E_RNA) where: Base-Base interactions energy: -393.453 where: short stacking energy: -137.738 Base-Backbone interact. energy: 0.171 local terms energy: -127.958167 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -40.417 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: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -512.529561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.529561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.449811 (E_RNA) where: Base-Base interactions energy: -372.865 where: short stacking energy: -140.176 Base-Backbone interact. energy: 1.337 local terms energy: -143.922330 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -483.793580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.793580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.353512 (E_RNA) where: Base-Base interactions energy: -368.421 where: short stacking energy: -124.603 Base-Backbone interact. energy: -1.550 local terms energy: -115.721532 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -474.043124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.043124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.635681 (E_RNA) where: Base-Base interactions energy: -362.616 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.211 local terms energy: -116.808768 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -597.125706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.521159 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.001 local terms energy: -168.255382 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.233843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.233843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.819002 (E_RNA) where: Base-Base interactions energy: -437.559 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.000 local terms energy: -166.376069 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -596.129199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440624 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.005 local terms energy: -161.612231 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -583.205054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.468612 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.003 local terms energy: -162.257093 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -48.351 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: 163 Temperature: 1.100000 Total energy: -588.919312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.919312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.307535 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.165 local terms energy: -156.524750 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -565.525672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.525672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.164174 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.001 local terms energy: -148.424860 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -512.985998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.985998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.337612 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -144.693 Base-Backbone interact. energy: -1.483 local terms energy: -127.449942 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -502.594694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.594694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.922607 (E_RNA) where: Base-Base interactions energy: -386.254 where: short stacking energy: -137.961 Base-Backbone interact. energy: -0.140 local terms energy: -116.528986 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -457.332877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.332877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.381457 (E_RNA) where: Base-Base interactions energy: -335.992 where: short stacking energy: -116.751 Base-Backbone interact. energy: 1.957 local terms energy: -127.937242 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -470.350144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.350144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.767939 (E_RNA) where: Base-Base interactions energy: -363.444 where: short stacking energy: -134.099 Base-Backbone interact. energy: 0.425 local terms energy: -110.748856 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 3.418 (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: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -596.058871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.058871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203788 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.002 local terms energy: -167.133024 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -605.073604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.073604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.205917 (E_RNA) where: Base-Base interactions energy: -443.906 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.004 local terms energy: -161.730311 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -592.048997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.048997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152112 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -162.830 Base-Backbone interact. energy: 0.154 local terms energy: -160.079577 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -50.419 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -600.215483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.215483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.354739 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.005 local terms energy: -162.041637 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -579.566149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694790 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.215 local terms energy: -157.159180 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -572.814656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.814656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.178974 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.367 local terms energy: -156.436797 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -47.309 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -513.199050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.199050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.482219 (E_RNA) where: Base-Base interactions energy: -377.175 where: short stacking energy: -138.675 Base-Backbone interact. energy: -0.248 local terms energy: -136.058935 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -39.232 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: 164 Temperature: 1.250000 Total energy: -510.553544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.553544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.840228 (E_RNA) where: Base-Base interactions energy: -385.582 where: short stacking energy: -144.620 Base-Backbone interact. energy: 7.013 local terms energy: -133.270654 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -479.311115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.311115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.649849 (E_RNA) where: Base-Base interactions energy: -370.214 where: short stacking energy: -140.677 Base-Backbone interact. energy: 1.743 local terms energy: -113.178578 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -472.291426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.291426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.194062 (E_RNA) where: Base-Base interactions energy: -352.556 where: short stacking energy: -124.086 Base-Backbone interact. energy: -0.091 local terms energy: -125.775701 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -601.128127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.128127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.394513 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -173.476 Base-Backbone interact. energy: -0.004 local terms energy: -163.147882 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -49.196 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -601.049928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.049928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.695599 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.009 local terms energy: -165.076071 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.740 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -591.669885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.669885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868416 (E_RNA) where: Base-Base interactions energy: -443.058 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.239 local terms energy: -148.947511 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -596.326019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.639505 (E_RNA) where: Base-Base interactions energy: -440.450 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.000 local terms energy: -156.189378 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.013 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: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -587.240319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.240319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583986 (E_RNA) where: Base-Base interactions energy: -430.339 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.125 local terms energy: -157.120479 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -574.981083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.822406 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.003 local terms energy: -150.959688 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -508.786450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.786450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.369615 (E_RNA) where: Base-Base interactions energy: -369.249 where: short stacking energy: -133.011 Base-Backbone interact. energy: 1.707 local terms energy: -141.827229 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -39.749 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -481.654507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.654507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.547543 (E_RNA) where: Base-Base interactions energy: -365.145 where: short stacking energy: -137.209 Base-Backbone interact. energy: 0.100 local terms energy: -122.502500 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -483.461849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.461849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.946381 (E_RNA) where: Base-Base interactions energy: -366.581 where: short stacking energy: -135.907 Base-Backbone interact. energy: -0.891 local terms energy: -119.473662 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -489.267104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.267104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.146576 (E_RNA) where: Base-Base interactions energy: -380.785 where: short stacking energy: -141.588 Base-Backbone interact. energy: 1.386 local terms energy: -110.748015 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -37.087 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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.243321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.243321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.365277 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.001 local terms energy: -169.878488 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -593.856261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.856261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078830 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.000 local terms energy: -157.847675 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.157 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: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -597.442042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.442042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749505 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.000 local terms energy: -165.190146 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -585.307242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.307242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.698021 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.001 local terms energy: -158.345759 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -50.111 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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -571.737945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.190332 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.003 local terms energy: -149.139361 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -49.338 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: 166 Temperature: 1.150000 Total energy: -561.846845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.846845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359308 (E_RNA) where: Base-Base interactions energy: -416.108 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.003 local terms energy: -146.400973 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -492.294632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.294632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.442376 (E_RNA) where: Base-Base interactions energy: -361.613 where: short stacking energy: -138.520 Base-Backbone interact. energy: 2.001 local terms energy: -135.830219 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -497.494510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.494510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.309186 (E_RNA) where: Base-Base interactions energy: -380.535 where: short stacking energy: -138.025 Base-Backbone interact. energy: 0.633 local terms energy: -119.406597 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 1.815 (S_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: 166 Temperature: 1.300000 Total energy: -493.934139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.934139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.088168 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -133.008 Base-Backbone interact. energy: -1.856 local terms energy: -121.978575 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -505.176377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.176377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.024832 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -133.335 Base-Backbone interact. energy: 0.915 local terms energy: -132.877919 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -40.092 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: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -598.005671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.005671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.423312 (E_RNA) where: Base-Base interactions energy: -433.778 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.002 local terms energy: -164.643649 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.100 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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -602.712460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.712460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993054 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.001 local terms energy: -156.907053 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -51.066 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -589.496016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592296 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.000 local terms energy: -154.849602 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -594.099061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.099061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.521828 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.042 local terms energy: -166.674358 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -51.188 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -575.591944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.591944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723084 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.403 local terms energy: -149.843263 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -577.517469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.517469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951067 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.175 local terms energy: -150.144368 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -50.557 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: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -507.738136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.738136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.048088 (E_RNA) where: Base-Base interactions energy: -380.167 where: short stacking energy: -142.980 Base-Backbone interact. energy: 0.616 local terms energy: -132.496897 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -505.879007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.879007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.392686 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -143.277 Base-Backbone interact. energy: 0.779 local terms energy: -132.795387 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -492.407792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.407792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.371589 (E_RNA) where: Base-Base interactions energy: -366.097 where: short stacking energy: -136.289 Base-Backbone interact. energy: 0.162 local terms energy: -131.437218 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -485.780584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.780584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.157315 (E_RNA) where: Base-Base interactions energy: -364.073 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.693 local terms energy: -126.541912 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -610.848415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.848415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.181033 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.127 local terms energy: -166.396281 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -48.615 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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -597.606703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997760 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.042 local terms energy: -161.824630 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -594.282555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.452562 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -160.682449 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -584.745131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.114061 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.001 local terms energy: -157.998275 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -582.808396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.256562 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.166 local terms energy: -154.487099 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -568.120806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.120806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.511750 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.001 local terms energy: -156.004151 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -46.463 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -508.467262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.467262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.057074 (E_RNA) where: Base-Base interactions energy: -383.210 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.396 local terms energy: -129.451017 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -492.237694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.237694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.764481 (E_RNA) where: Base-Base interactions energy: -366.049 where: short stacking energy: -128.544 Base-Backbone interact. energy: -0.393 local terms energy: -130.322740 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -486.501805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.501805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660221 (E_RNA) where: Base-Base interactions energy: -355.573 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.095 local terms energy: -132.992862 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -492.427032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.427032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.249143 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.577 local terms energy: -117.270027 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 2.822 (S_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: -604.679088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.679088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.952350 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.000 local terms energy: -165.770912 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -597.383279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.383279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.769533 (E_RNA) where: Base-Base interactions energy: -430.876 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.001 local terms energy: -167.359109 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -595.435519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.435519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.766035 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.002 local terms energy: -167.903783 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.864 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -577.151869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.151869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392950 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.000 local terms energy: -156.143977 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -571.354162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.634351 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.044 local terms energy: -145.592251 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -45.853 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: 169 Temperature: 1.150000 Total energy: -573.929641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.929641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233621 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.001 local terms energy: -149.343025 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -501.999105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.999105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.665061 (E_RNA) where: Base-Base interactions energy: -365.363 where: short stacking energy: -130.997 Base-Backbone interact. energy: -1.207 local terms energy: -138.095284 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -491.040425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.040425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.922047 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -129.024 Base-Backbone interact. energy: 3.656 local terms energy: -132.587704 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -39.552 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -483.388981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.388981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.595914 (E_RNA) where: Base-Base interactions energy: -364.559 where: short stacking energy: -132.727 Base-Backbone interact. energy: -0.708 local terms energy: -120.329237 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -498.913417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.913417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972088 (E_RNA) where: Base-Base interactions energy: -376.206 where: short stacking energy: -135.111 Base-Backbone interact. energy: 1.858 local terms energy: -125.623732 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -598.609685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.609685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.827483 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.002 local terms energy: -165.788730 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -592.573532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.106696 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.000 local terms energy: -166.333298 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -585.158592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.158592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.611177 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.001 local terms energy: -157.842509 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -587.717160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.717160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.731631 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.001 local terms energy: -161.836535 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -582.194563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.194563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.175493 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.002 local terms energy: -153.560756 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -564.285107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.285107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393934 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.004 local terms energy: -147.248273 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -524.158033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.158033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.045005 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.034 local terms energy: -138.351014 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -38.674 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: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -509.418193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.418193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.961859 (E_RNA) where: Base-Base interactions energy: -368.024 where: short stacking energy: -137.718 Base-Backbone interact. energy: 0.616 local terms energy: -144.553600 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -495.223753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.223753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.520956 (E_RNA) where: Base-Base interactions energy: -377.720 where: short stacking energy: -136.419 Base-Backbone interact. energy: -0.715 local terms energy: -122.085416 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -475.025922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.025922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.437912 (E_RNA) where: Base-Base interactions energy: -358.521 where: short stacking energy: -128.984 Base-Backbone interact. energy: -0.665 local terms energy: -121.251883 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -608.106846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.106846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.381208 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.173 local terms energy: -168.734435 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.720 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -592.077389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167565 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.124 local terms energy: -162.026721 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -591.307481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.307481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.384558 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.173 local terms energy: -161.474512 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -580.263030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.263030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663527 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.002 local terms energy: -144.708677 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -51.364 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -576.359103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.359103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.838725 (E_RNA) where: Base-Base interactions energy: -423.374 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.189 local terms energy: -153.275321 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -50.600 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: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -573.777167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.777167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.164507 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.003 local terms energy: -162.140631 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -490.828060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.828060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.593507 (E_RNA) where: Base-Base interactions energy: -358.888 where: short stacking energy: -133.792 Base-Backbone interact. energy: -1.532 local terms energy: -135.172944 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -516.274021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.274021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.887204 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -134.245 Base-Backbone interact. energy: 7.960 local terms energy: -148.234190 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -491.885374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.885374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.172079 (E_RNA) where: Base-Base interactions energy: -379.687 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.179 local terms energy: -116.306425 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 4.287 (S_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: -486.486723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.486723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.636905 (E_RNA) where: Base-Base interactions energy: -363.225 where: short stacking energy: -130.440 Base-Backbone interact. energy: 1.371 local terms energy: -126.783714 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -599.073432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.073432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.636503 (E_RNA) where: Base-Base interactions energy: -444.446 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.123 local terms energy: -155.068122 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -47.402 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: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -602.060542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.237998 (E_RNA) where: Base-Base interactions energy: -440.354 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.157 local terms energy: -162.151432 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -590.066123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.066123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.390886 (E_RNA) where: Base-Base interactions energy: -440.839 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.001 local terms energy: -149.551044 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -581.105874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.105874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.327322 (E_RNA) where: Base-Base interactions energy: -436.425 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.002 local terms energy: -145.044977 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.221 (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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -575.304155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.304155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522613 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.003 local terms energy: -157.676650 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -50.371 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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -565.332395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.332395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986995 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.001 local terms energy: -153.291648 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -515.303479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.303479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.248882 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -136.552 Base-Backbone interact. energy: 1.242 local terms energy: -133.115999 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -478.692780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.692780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.510429 (E_RNA) where: Base-Base interactions energy: -361.193 where: short stacking energy: -130.392 Base-Backbone interact. energy: 0.618 local terms energy: -121.935702 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 3.818 (S_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: 172 Temperature: 1.300000 Total energy: -487.322945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.322945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.863661 (E_RNA) where: Base-Base interactions energy: -363.551 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.825 local terms energy: -125.487831 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 2.541 (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: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -483.579592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.579592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.996206 (E_RNA) where: Base-Base interactions energy: -354.413 where: short stacking energy: -120.033 Base-Backbone interact. energy: 0.227 local terms energy: -132.810788 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -599.446934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.177835 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.042 local terms energy: -158.630849 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -599.645123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756551 (E_RNA) where: Base-Base interactions energy: -443.232 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.001 local terms energy: -156.523482 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -592.133381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.133381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.300201 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.000 local terms energy: -163.394296 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -583.200279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.200279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.552368 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.002 local terms energy: -150.955942 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -571.706799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.277394 (E_RNA) where: Base-Base interactions energy: -415.530 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.299 local terms energy: -157.641276 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -518.209452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.209452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.507178 (E_RNA) where: Base-Base interactions energy: -379.777 where: short stacking energy: -127.684 Base-Backbone interact. energy: -0.181 local terms energy: -140.549017 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -38.179 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: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -561.887010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.887010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.243080 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.009 local terms energy: -150.785014 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -493.592423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.592423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.262272 (E_RNA) where: Base-Base interactions energy: -373.333 where: short stacking energy: -135.087 Base-Backbone interact. energy: 2.503 local terms energy: -125.432011 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 2.670 (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: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -471.692881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.692881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.642087 (E_RNA) where: Base-Base interactions energy: -358.847 where: short stacking energy: -135.068 Base-Backbone interact. energy: 2.150 local terms energy: -118.042769 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -493.044122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.044122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.252235 (E_RNA) where: Base-Base interactions energy: -363.676 where: short stacking energy: -123.196 Base-Backbone interact. energy: 1.341 local terms energy: -132.916581 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -600.093153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.093153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.148204 (E_RNA) where: Base-Base interactions energy: -442.429 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.004 local terms energy: -157.715526 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -594.640379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.813057 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.005 local terms energy: -157.523897 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -606.923282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.923282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.036823 (E_RNA) where: Base-Base interactions energy: -444.832 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.001 local terms energy: -162.284042 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -586.964077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.964077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.889435 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.000 local terms energy: -148.646356 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -536.737326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.737326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.021987 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -144.494 Base-Backbone interact. energy: 1.164 local terms energy: -137.838283 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -566.416347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.416347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.675766 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.001 local terms energy: -143.170648 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -508.647801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.647801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.494362 (E_RNA) where: Base-Base interactions energy: -376.505 where: short stacking energy: -144.340 Base-Backbone interact. energy: 1.075 local terms energy: -138.064471 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -558.819556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.819556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243741 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.016 local terms energy: -140.213197 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -502.672719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.672719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612802 (E_RNA) where: Base-Base interactions energy: -380.115 where: short stacking energy: -140.614 Base-Backbone interact. energy: 2.745 local terms energy: -128.242678 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -39.326 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: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -468.666283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.666283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.195984 (E_RNA) where: Base-Base interactions energy: -347.318 where: short stacking energy: -120.722 Base-Backbone interact. energy: -0.125 local terms energy: -124.379064 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -610.691367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.691367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.833520 (E_RNA) where: Base-Base interactions energy: -451.388 where: short stacking energy: -177.057 Base-Backbone interact. energy: -0.001 local terms energy: -159.444284 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.506 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -598.427153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.427153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563928 (E_RNA) where: Base-Base interactions energy: -438.411 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.122 local terms energy: -160.030566 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -583.776632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620978 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.230 local terms energy: -159.930278 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.986 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -589.227093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.227093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593301 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.000 local terms energy: -157.021795 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -537.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.245933 (E_RNA) where: Base-Base interactions energy: -400.868 where: short stacking energy: -147.651 Base-Backbone interact. energy: 0.949 local terms energy: -138.327377 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -580.947736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.947736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.469524 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.414 local terms energy: -155.403404 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -507.382374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.382374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.805865 (E_RNA) where: Base-Base interactions energy: -385.917 where: short stacking energy: -142.172 Base-Backbone interact. energy: -0.267 local terms energy: -124.621556 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -543.564592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.798506 (E_RNA) where: Base-Base interactions energy: -390.734 where: short stacking energy: -150.757 Base-Backbone interact. energy: 1.188 local terms energy: -154.447375 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -511.567909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.567909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.617729 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -141.241 Base-Backbone interact. energy: 0.575 local terms energy: -128.424216 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -42.036 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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -471.969389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.969389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.959446 (E_RNA) where: Base-Base interactions energy: -354.830 where: short stacking energy: -135.113 Base-Backbone interact. energy: -0.833 local terms energy: -119.649424 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -605.624443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.624443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023087 (E_RNA) where: Base-Base interactions energy: -439.459 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.042 local terms energy: -166.522058 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.842 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -607.084595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.201910 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.000 local terms energy: -167.525364 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -582.681120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.681120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.764187 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.007 local terms energy: -157.620449 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -592.029170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.419054 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.001 local terms energy: -157.845562 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -50.885 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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -577.718113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.718113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142497 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.002 local terms energy: -157.718960 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -536.238877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.238877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.093071 (E_RNA) where: Base-Base interactions energy: -399.012 where: short stacking energy: -140.359 Base-Backbone interact. energy: 1.245 local terms energy: -139.326081 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -556.358547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.358547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.509837 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.001 local terms energy: -146.183710 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -488.877605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.877605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.715081 (E_RNA) where: Base-Base interactions energy: -357.631 where: short stacking energy: -132.041 Base-Backbone interact. energy: 1.161 local terms energy: -133.245521 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -37.074 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -481.291319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.291319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.313032 (E_RNA) where: Base-Base interactions energy: -367.926 where: short stacking energy: -132.772 Base-Backbone interact. energy: 0.968 local terms energy: -117.354868 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -470.583486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.583486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.169625 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -140.893 Base-Backbone interact. energy: 0.369 local terms energy: -108.801017 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -598.482133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.482133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.834199 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.399 local terms energy: -162.570787 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -592.598472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.598472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864270 (E_RNA) where: Base-Base interactions energy: -441.130 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.123 local terms energy: -151.611610 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -591.175909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.175909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239131 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.000 local terms energy: -154.426433 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -573.670851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345762 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.001 local terms energy: -154.861395 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -49.628 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: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -582.558965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.558965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.986060 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.042 local terms energy: -152.274526 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -570.342233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.376483 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.001 local terms energy: -155.161943 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -518.847506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.847506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.423524 (E_RNA) where: Base-Base interactions energy: -380.554 where: short stacking energy: -132.219 Base-Backbone interact. energy: 0.002 local terms energy: -138.872050 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -477.026142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.026142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.266212 (E_RNA) where: Base-Base interactions energy: -342.234 where: short stacking energy: -125.135 Base-Backbone interact. energy: -1.272 local terms energy: -136.760619 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -470.275234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.275234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.618218 (E_RNA) where: Base-Base interactions energy: -358.631 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.630 local terms energy: -112.357002 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -459.352392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.352392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.778085 (E_RNA) where: Base-Base interactions energy: -342.250 where: short stacking energy: -125.737 Base-Backbone interact. energy: 0.167 local terms energy: -119.695790 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -592.981716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.688714 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.009 local terms energy: -161.531453 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -600.008321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.008321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.459695 (E_RNA) where: Base-Base interactions energy: -439.995 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.013 local terms energy: -160.451225 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.260 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: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -588.979400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.979400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.284141 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.000 local terms energy: -160.246110 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.727 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: 178 Temperature: 1.050000 Total energy: -591.776050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.945015 (E_RNA) where: Base-Base interactions energy: -433.810 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.001 local terms energy: -158.830198 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -575.669301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.208656 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.001 local terms energy: -155.118284 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -49.703 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: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -569.611506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.181725 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.006 local terms energy: -151.840301 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -519.500153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.500153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.950146 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.771 local terms energy: -137.070370 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -37.688 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -487.162328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.162328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.233967 (E_RNA) where: Base-Base interactions energy: -378.569 where: short stacking energy: -134.054 Base-Backbone interact. energy: 1.170 local terms energy: -111.834800 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -476.453806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.453806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.175943 (E_RNA) where: Base-Base interactions energy: -358.206 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.519 local terms energy: -119.450505 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -477.828286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.828286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.649043 (E_RNA) where: Base-Base interactions energy: -369.881 where: short stacking energy: -129.172 Base-Backbone interact. energy: 0.712 local terms energy: -110.137187 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -598.187357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481967 (E_RNA) where: Base-Base interactions energy: -437.131 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.001 local terms energy: -162.178010 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -602.627762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.627762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.840537 (E_RNA) where: Base-Base interactions energy: -442.869 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.001 local terms energy: -159.970823 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -596.872793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.043187 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.001 local terms energy: -157.590808 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -594.895657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.895657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637773 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.212 local terms energy: -155.075767 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -581.672940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.672940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090052 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.001 local terms energy: -152.934713 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -52.231 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -579.299634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719181 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.294 local terms energy: -160.270137 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -523.236693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.236693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.506615 (E_RNA) where: Base-Base interactions energy: -384.489 where: short stacking energy: -142.748 Base-Backbone interact. energy: 1.620 local terms energy: -140.637176 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -40.603 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: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -502.670628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.670628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.579682 (E_RNA) where: Base-Base interactions energy: -379.243 where: short stacking energy: -138.913 Base-Backbone interact. energy: 1.084 local terms energy: -128.421142 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -476.892368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.892368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.156382 (E_RNA) where: Base-Base interactions energy: -357.366 where: short stacking energy: -124.069 Base-Backbone interact. energy: 4.859 local terms energy: -127.649557 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -476.321933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.321933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.305442 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -127.734 Base-Backbone interact. energy: -0.128 local terms energy: -132.922307 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -606.618176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.618176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.748266 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.011 local terms energy: -164.193657 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.766 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -596.673776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.673776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785059 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.003 local terms energy: -161.648494 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -589.083847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.083847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641452 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.245 local terms energy: -156.690965 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.772 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: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -584.816207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.816207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101431 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.284 local terms energy: -157.265380 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -50.051 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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -584.665441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.129076 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.003 local terms energy: -153.577962 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.464 (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: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -563.557280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.492581 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.124 local terms energy: -155.290228 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.935 (S_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: 180 Temperature: 1.200000 Total energy: -500.694733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.694733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.905447 (E_RNA) where: Base-Base interactions energy: -366.787 where: short stacking energy: -132.242 Base-Backbone interact. energy: -1.135 local terms energy: -135.983539 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -524.127312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.127312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.015241 (E_RNA) where: Base-Base interactions energy: -384.266 where: short stacking energy: -146.831 Base-Backbone interact. energy: 1.140 local terms energy: -142.888473 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 1.888 (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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -488.077502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.077502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.146016 (E_RNA) where: Base-Base interactions energy: -362.383 where: short stacking energy: -135.516 Base-Backbone interact. energy: -1.105 local terms energy: -129.483945 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -453.538383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.538383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.555144 (E_RNA) where: Base-Base interactions energy: -337.727 where: short stacking energy: -118.067 Base-Backbone interact. energy: 0.309 local terms energy: -122.137391 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -599.037891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301778 (E_RNA) where: Base-Base interactions energy: -441.669 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.004 local terms energy: -157.628479 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -604.189544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.372301 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.001 local terms energy: -167.929403 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -586.030306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244008 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.313 local terms energy: -153.585022 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -577.964757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.964757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421869 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.001 local terms energy: -144.819229 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -574.074992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539036 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.026 local terms energy: -157.317697 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -575.372921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.372921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655625 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.075 local terms energy: -150.439102 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -511.793920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.793920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.783586 (E_RNA) where: Base-Base interactions energy: -381.933 where: short stacking energy: -140.039 Base-Backbone interact. energy: 0.437 local terms energy: -132.287395 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -511.793202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.793202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.046534 (E_RNA) where: Base-Base interactions energy: -376.597 where: short stacking energy: -135.024 Base-Backbone interact. energy: -0.595 local terms energy: -135.854400 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -483.886288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.886288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.707366 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -135.950 Base-Backbone interact. energy: 1.400 local terms energy: -121.821541 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -33.640 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -448.954286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.954286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.772334 (E_RNA) where: Base-Base interactions energy: -330.006 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.346 local terms energy: -124.420352 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 5.818 (S_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: 182 Temperature: 0.900000 Total energy: -600.605846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.605846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.793282 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.001 local terms energy: -158.287187 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -599.674328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.107672 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.001 local terms energy: -159.794809 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -581.739397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.739397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.042932 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.002 local terms energy: -146.778890 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -574.623437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.021700 (E_RNA) where: Base-Base interactions energy: -421.888 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.045 local terms energy: -153.088391 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -571.825649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.416761 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.160 local terms energy: -147.045408 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -562.812625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359420 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.037 local terms energy: -152.320229 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -46.850 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -514.722374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.722374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.376817 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -142.081 Base-Backbone interact. energy: 0.250 local terms energy: -129.002255 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -43.505 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -502.758641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.758641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.953245 (E_RNA) where: Base-Base interactions energy: -368.635 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.847 local terms energy: -134.479313 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -490.680541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.680541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.304758 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -131.976 Base-Backbone interact. energy: -0.464 local terms energy: -118.469753 where: bonds (distance) C4'-P energy: -8.069 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -434.348068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.348068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.955132 (E_RNA) where: Base-Base interactions energy: -328.933 where: short stacking energy: -125.085 Base-Backbone interact. energy: -0.167 local terms energy: -111.855350 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 6.607 (S_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: 183 Temperature: 0.900000 Total energy: -599.604926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.912641 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.009 local terms energy: -158.495048 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.988 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -596.689947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.877611 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.579 local terms energy: -161.077379 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -582.084373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.084373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504432 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -168.184 Base-Backbone interact. energy: 0.078 local terms energy: -145.602616 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.925 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -583.296600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.296600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.045618 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.001 local terms energy: -157.208785 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -579.958551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.958551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.112847 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.016 local terms energy: -160.392568 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -561.464495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.464495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729612 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.871 local terms energy: -140.086865 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -504.622600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.622600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.290513 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -135.041 Base-Backbone interact. energy: -1.608 local terms energy: -131.973796 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -501.119442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.119442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.785699 (E_RNA) where: Base-Base interactions energy: -375.484 where: short stacking energy: -136.392 Base-Backbone interact. energy: 4.819 local terms energy: -131.140733 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.666 (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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -495.207723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.207723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.334830 (E_RNA) where: Base-Base interactions energy: -361.164 where: short stacking energy: -130.758 Base-Backbone interact. energy: 3.959 local terms energy: -143.152847 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -455.519744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.519744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.618622 (E_RNA) where: Base-Base interactions energy: -336.891 where: short stacking energy: -129.470 Base-Backbone interact. energy: 0.390 local terms energy: -123.117943 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -598.719388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.719388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.951730 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.001 local terms energy: -165.568112 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -50.971 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -599.496753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.496753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290273 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.001 local terms energy: -167.996295 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -589.906702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.906702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.789024 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.002 local terms energy: -157.451746 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -49.005 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: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -587.723087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.723087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.860025 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.001 local terms energy: -155.770844 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -576.072082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.072082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748581 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.045 local terms energy: -151.309886 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.631 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -564.305528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.305528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.813118 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.006 local terms energy: -142.993544 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -514.281317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.281317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.741336 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -137.361 Base-Backbone interact. energy: 1.327 local terms energy: -146.188145 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -509.533806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.533806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.716794 (E_RNA) where: Base-Base interactions energy: -383.944 where: short stacking energy: -138.028 Base-Backbone interact. energy: 1.053 local terms energy: -131.825378 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -482.933448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.933448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.955699 (E_RNA) where: Base-Base interactions energy: -360.241 where: short stacking energy: -126.696 Base-Backbone interact. energy: 0.316 local terms energy: -129.263458 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -438.684973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.684973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.617411 (E_RNA) where: Base-Base interactions energy: -329.617 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.255 local terms energy: -113.745639 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -604.427429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.427429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.655460 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.157 local terms energy: -169.183500 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -590.177585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.177585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.542366 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.156 local terms energy: -156.175529 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -589.550164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831860 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.002 local terms energy: -155.241287 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -580.822598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.822598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011260 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.042 local terms energy: -153.088674 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -47.911 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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -584.928100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.360954 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.290 local terms energy: -149.046946 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -568.121082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.121082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951562 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.003 local terms energy: -149.779957 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -45.915 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: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -519.110395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.110395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.796609 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -137.565 Base-Backbone interact. energy: -0.091 local terms energy: -135.316449 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 1.686 (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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -498.721708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.721708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.728447 (E_RNA) where: Base-Base interactions energy: -370.074 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.360 local terms energy: -135.293754 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -494.459110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.459110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.551110 (E_RNA) where: Base-Base interactions energy: -377.871 where: short stacking energy: -138.381 Base-Backbone interact. energy: 1.936 local terms energy: -119.616247 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -436.924416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.924416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.084411 (E_RNA) where: Base-Base interactions energy: -329.831 where: short stacking energy: -120.197 Base-Backbone interact. energy: 0.396 local terms energy: -113.649499 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -610.489678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.489678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.933406 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.214 local terms energy: -170.029037 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -592.651759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.651759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487878 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.419 local terms energy: -162.943320 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -50.849 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: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -594.240879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.240879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546935 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.001 local terms energy: -157.098235 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.997 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -586.266466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.417843 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.003 local terms energy: -159.078325 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -580.195895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.615991 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.335467 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -50.666 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -562.626147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.307096 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.004 local terms energy: -146.815843 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -523.443131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.443131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.787298 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -135.582 Base-Backbone interact. energy: 1.701 local terms energy: -132.901843 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -495.459783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.459783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.989295 (E_RNA) where: Base-Base interactions energy: -364.741 where: short stacking energy: -135.096 Base-Backbone interact. energy: -0.691 local terms energy: -134.906366 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -500.347951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.347951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.282021 (E_RNA) where: Base-Base interactions energy: -372.866 where: short stacking energy: -136.192 Base-Backbone interact. energy: -1.762 local terms energy: -129.653876 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 3.934 (S_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: 186 Temperature: 1.350000 Total energy: -429.269212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.269212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.394866 (E_RNA) where: Base-Base interactions energy: -335.523 where: short stacking energy: -120.846 Base-Backbone interact. energy: 2.078 local terms energy: -99.950318 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.716283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.716283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.844155 (E_RNA) where: Base-Base interactions energy: -439.585 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.366 local terms energy: -168.893257 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -595.576860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174825 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.006 local terms energy: -164.428155 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.562 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: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -594.659005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883656 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.008 local terms energy: -157.912449 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -580.406917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.406917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.529374 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.296 local terms energy: -155.451930 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -587.119331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509815 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.242 local terms energy: -164.783941 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -50.518 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -559.310119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.310119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125098 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.003 local terms energy: -146.936119 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -519.373560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.373560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.058878 (E_RNA) where: Base-Base interactions energy: -389.375 where: short stacking energy: -147.002 Base-Backbone interact. energy: 1.429 local terms energy: -136.113607 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -513.531181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.531181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.025013 (E_RNA) where: Base-Base interactions energy: -375.970 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.630 local terms energy: -140.424071 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -490.007454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.007454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.173322 (E_RNA) where: Base-Base interactions energy: -371.237 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.671 local terms energy: -122.632254 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -433.085316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.085316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.373981 (E_RNA) where: Base-Base interactions energy: -322.609 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.106 local terms energy: -116.658972 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -600.346540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.346540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.766168 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.216 local terms energy: -164.590076 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.620722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.620722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.867226 (E_RNA) where: Base-Base interactions energy: -441.998 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.589 local terms energy: -160.280196 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -50.046 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -589.916236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033976 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.001 local terms energy: -162.276402 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -578.645743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021478 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.001 local terms energy: -156.466534 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -582.597456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285852 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.005 local terms energy: -163.665946 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -563.789925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.789925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.079422 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.122 local terms energy: -152.121889 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -505.792254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.792254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.343192 (E_RNA) where: Base-Base interactions energy: -380.377 where: short stacking energy: -145.037 Base-Backbone interact. energy: 5.964 local terms energy: -131.930805 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -507.979146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.979146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.678138 (E_RNA) where: Base-Base interactions energy: -384.096 where: short stacking energy: -136.865 Base-Backbone interact. energy: 1.570 local terms energy: -129.151456 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -484.428155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.428155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.512022 (E_RNA) where: Base-Base interactions energy: -360.021 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.646 local terms energy: -124.845101 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -416.948969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.948969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.571286 (E_RNA) where: Base-Base interactions energy: -308.502 where: short stacking energy: -114.135 Base-Backbone interact. energy: 1.057 local terms energy: -117.126904 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -603.694377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.694377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.808899 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.156 local terms energy: -166.785406 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -592.122581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.122581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512787 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.001 local terms energy: -154.025430 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -47.883 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: 189 Temperature: 1.000000 Total energy: -584.185172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.469965 (E_RNA) where: Base-Base interactions energy: -429.356 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.006 local terms energy: -155.471279 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -580.093336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.093336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.168914 (E_RNA) where: Base-Base interactions energy: -417.946 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.042 local terms energy: -162.180234 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.117 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: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -574.236834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.236834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709784 (E_RNA) where: Base-Base interactions energy: -422.827 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.044 local terms energy: -151.958444 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -516.068996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.068996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.987021 (E_RNA) where: Base-Base interactions energy: -373.705 where: short stacking energy: -135.797 Base-Backbone interact. energy: 2.259 local terms energy: -145.540092 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -567.205548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954373 (E_RNA) where: Base-Base interactions energy: -420.204 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.000 local terms energy: -147.750174 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -479.806347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.806347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.796186 (E_RNA) where: Base-Base interactions energy: -356.732 where: short stacking energy: -128.172 Base-Backbone interact. energy: -0.335 local terms energy: -125.785142 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -498.141157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.141157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.103207 (E_RNA) where: Base-Base interactions energy: -358.302 where: short stacking energy: -136.754 Base-Backbone interact. energy: -1.353 local terms energy: -141.448640 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -411.412718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.412718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.192485 (E_RNA) where: Base-Base interactions energy: -304.970 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.459 local terms energy: -117.763637 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 11.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -613.365392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.365392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.704759 (E_RNA) where: Base-Base interactions energy: -444.739 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.000 local terms energy: -168.965843 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -593.891099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071256 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.000 local terms energy: -160.457944 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -590.455316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.455316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669765 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.249 local terms energy: -167.866798 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -578.247060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.355159 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.280 local terms energy: -155.940258 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -574.922274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345678 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.008 local terms energy: -147.344099 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -515.158156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.158156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.183741 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -146.088 Base-Backbone interact. energy: 1.264 local terms energy: -132.748637 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -571.706127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.341116 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.006 local terms energy: -151.645454 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -492.283324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.283324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.946155 (E_RNA) where: Base-Base interactions energy: -346.555 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.039 local terms energy: -148.352758 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -496.282097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.282097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.957535 (E_RNA) where: Base-Base interactions energy: -361.930 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.610 local terms energy: -135.417602 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -38.715 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: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -405.840014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.840014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.843711 (E_RNA) where: Base-Base interactions energy: -309.515 where: short stacking energy: -117.910 Base-Backbone interact. energy: 4.057 local terms energy: -115.385245 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 15.004 (S_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: 191 Temperature: 0.900000 Total energy: -609.373203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.373203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.461329 (E_RNA) where: Base-Base interactions energy: -447.335 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.001 local terms energy: -162.125228 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -600.032865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.359282 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.000 local terms energy: -169.341078 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -589.821584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.821584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.959014 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.041 local terms energy: -163.455156 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -585.397261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.261371 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -165.323 Base-Backbone interact. energy: 0.955 local terms energy: -159.944384 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.986 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -580.071733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.071733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483689 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.001 local terms energy: -154.965427 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -568.690588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.690588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.931595 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.239 local terms energy: -145.488032 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -515.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.244683 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -147.762 Base-Backbone interact. energy: 0.452 local terms energy: -132.589756 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -494.923928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.923928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.756628 (E_RNA) where: Base-Base interactions energy: -379.161 where: short stacking energy: -134.944 Base-Backbone interact. energy: 2.651 local terms energy: -119.246854 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -37.835 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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -484.937470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.937470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.310431 (E_RNA) where: Base-Base interactions energy: -369.841 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.373 local terms energy: -121.096589 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -38.193 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: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -433.920866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.920866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.705787 (E_RNA) where: Base-Base interactions energy: -334.355 where: short stacking energy: -118.355 Base-Backbone interact. energy: 0.967 local terms energy: -113.318340 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 12.785 (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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -609.649737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.649737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.306209 (E_RNA) where: Base-Base interactions energy: -444.814 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.001 local terms energy: -165.907026 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -597.565658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.565658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.889939 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.001 local terms energy: -163.132478 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -592.460015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621509 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -170.656 Base-Backbone interact. energy: 0.961 local terms energy: -155.807778 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -588.882282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.882282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.189661 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.001 local terms energy: -160.443744 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -47.544 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: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -571.368185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.368185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735701 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.002 local terms energy: -150.000199 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -573.511002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.702200 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.001 local terms energy: -156.834305 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -507.128028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.128028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.934082 (E_RNA) where: Base-Base interactions energy: -384.649 where: short stacking energy: -140.986 Base-Backbone interact. energy: 0.872 local terms energy: -124.157167 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -506.053313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.053313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.739544 (E_RNA) where: Base-Base interactions energy: -370.727 where: short stacking energy: -135.325 Base-Backbone interact. energy: 1.790 local terms energy: -138.801869 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -480.493048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.493048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.440289 (E_RNA) where: Base-Base interactions energy: -356.077 where: short stacking energy: -132.068 Base-Backbone interact. energy: 0.402 local terms energy: -128.765234 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -419.844034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.844034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.312081 (E_RNA) where: Base-Base interactions energy: -323.698 where: short stacking energy: -115.614 Base-Backbone interact. energy: 9.206 local terms energy: -111.819917 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -604.221680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.221680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.675958 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.123 local terms energy: -160.151388 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -50.043 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -600.807073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.807073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.973210 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.000 local terms energy: -166.258457 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -591.960369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.960369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.245274 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.001 local terms energy: -159.687314 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -582.332671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.332671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.338403 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.005 local terms energy: -156.573365 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -50.516 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -578.276944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.804224 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.013 local terms energy: -150.908291 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -551.845727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318815 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.009 local terms energy: -135.125117 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -500.536302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.536302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.355846 (E_RNA) where: Base-Base interactions energy: -370.229 where: short stacking energy: -124.411 Base-Backbone interact. energy: 1.185 local terms energy: -133.311496 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 1.820 (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: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -495.821089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.821089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.365601 (E_RNA) where: Base-Base interactions energy: -370.352 where: short stacking energy: -135.189 Base-Backbone interact. energy: 2.258 local terms energy: -131.271759 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -488.611515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.611515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.638318 (E_RNA) where: Base-Base interactions energy: -367.724 where: short stacking energy: -133.075 Base-Backbone interact. energy: -0.534 local terms energy: -121.379723 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -35.628 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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -428.206563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.206563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.049889 (E_RNA) where: Base-Base interactions energy: -314.150 where: short stacking energy: -114.956 Base-Backbone interact. energy: -1.325 local terms energy: -118.574969 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 5.843 (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: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -606.889254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.889254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.506361 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.002 local terms energy: -164.504105 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.478 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -592.721022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.941178 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.001 local terms energy: -165.650713 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -588.617201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.617201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.958630 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.325 local terms energy: -160.281049 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -580.264165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.556184 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -166.836 Base-Backbone interact. energy: 1.056 local terms energy: -146.754862 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -563.324946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.851313 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.605 local terms energy: -154.831919 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -575.004473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.004473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.058874 (E_RNA) where: Base-Base interactions energy: -419.288 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.002 local terms energy: -156.163515 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -480.563334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.563334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.826783 (E_RNA) where: Base-Base interactions energy: -349.050 where: short stacking energy: -117.203 Base-Backbone interact. energy: 0.357 local terms energy: -135.134188 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 3.263 (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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -480.793078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.793078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.984304 (E_RNA) where: Base-Base interactions energy: -349.875 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.072 local terms energy: -132.037357 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -494.385886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.385886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.464962 (E_RNA) where: Base-Base interactions energy: -365.767 where: short stacking energy: -135.879 Base-Backbone interact. energy: 3.759 local terms energy: -134.457099 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -426.557163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.557163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.836557 (E_RNA) where: Base-Base interactions energy: -307.058 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.259 local terms energy: -127.519112 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -608.641116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785641 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.000 local terms energy: -167.956982 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -598.349046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.349046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.998718 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.239 local terms energy: -161.339520 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.534 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -580.847642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.847642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.387293 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.000 local terms energy: -162.815669 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -572.487306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.487306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823419 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.003 local terms energy: -158.609512 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -578.012894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.168333 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.925 local terms energy: -155.778018 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -572.232091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.232091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.403595 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.001 local terms energy: -151.901739 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -488.655444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.655444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.067329 (E_RNA) where: Base-Base interactions energy: -360.980 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.253 local terms energy: -129.834581 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -510.052222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.052222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.737334 (E_RNA) where: Base-Base interactions energy: -370.543 where: short stacking energy: -135.365 Base-Backbone interact. energy: -2.100 local terms energy: -139.094203 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -488.989459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.989459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.484542 (E_RNA) where: Base-Base interactions energy: -369.356 where: short stacking energy: -133.752 Base-Backbone interact. energy: 1.526 local terms energy: -121.654447 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -433.014438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.014438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.926482 (E_RNA) where: Base-Base interactions energy: -330.314 where: short stacking energy: -124.175 Base-Backbone interact. energy: 0.179 local terms energy: -107.791737 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -604.311593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546202 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.001 local terms energy: -165.424917 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -599.797854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.797854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.894991 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.000 local terms energy: -167.760928 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -573.225404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.682017 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.366 local terms energy: -154.417810 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -580.526175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.526175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.098648 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.001 local terms energy: -148.190956 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.394 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: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -580.060226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.060226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.519470 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.123 local terms energy: -155.986267 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.357 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: 196 Temperature: 1.150000 Total energy: -564.376775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.376775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712842 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.004 local terms energy: -153.735386 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -511.311997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.311997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.552828 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -145.541 Base-Backbone interact. energy: 1.227 local terms energy: -123.579797 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -506.892332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.892332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.330873 (E_RNA) where: Base-Base interactions energy: -384.439 where: short stacking energy: -140.766 Base-Backbone interact. energy: -1.149 local terms energy: -122.334677 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -489.615670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.615670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.915602 (E_RNA) where: Base-Base interactions energy: -368.864 where: short stacking energy: -132.845 Base-Backbone interact. energy: -1.103 local terms energy: -123.948041 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -425.094755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.094755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.915514 (E_RNA) where: Base-Base interactions energy: -308.040 where: short stacking energy: -102.294 Base-Backbone interact. energy: -1.050 local terms energy: -124.825109 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -600.430533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.430533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722283 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.000 local terms energy: -169.058448 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.697 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -595.601543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.601543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.819406 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.156 local terms energy: -166.325946 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -581.018730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.436322 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.188 local terms energy: -153.644343 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -580.952521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.338434 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.000 local terms energy: -149.739102 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -568.126631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.126631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534321 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.001 local terms energy: -148.673745 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -566.397674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.169943 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.003 local terms energy: -157.622250 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -507.693361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.693361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.594117 (E_RNA) where: Base-Base interactions energy: -371.383 where: short stacking energy: -135.017 Base-Backbone interact. energy: -0.571 local terms energy: -137.640456 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -492.993810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.066434 (E_RNA) where: Base-Base interactions energy: -368.293 where: short stacking energy: -137.395 Base-Backbone interact. energy: -0.622 local terms energy: -126.538279 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -484.978929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.978929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.736971 (E_RNA) where: Base-Base interactions energy: -372.233 where: short stacking energy: -145.506 Base-Backbone interact. energy: 0.201 local terms energy: -115.705150 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -440.587629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.587629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.648107 (E_RNA) where: Base-Base interactions energy: -326.146 where: short stacking energy: -107.437 Base-Backbone interact. energy: 2.165 local terms energy: -121.666560 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -607.777162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.777162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360907 (E_RNA) where: Base-Base interactions energy: -446.077 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.001 local terms energy: -162.432009 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -589.170679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.170679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578708 (E_RNA) where: Base-Base interactions energy: -430.903 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.242 local terms energy: -158.433340 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -49.117 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -586.672474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.672474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.879946 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.001 local terms energy: -155.946891 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -573.607067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.932116 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.012 local terms energy: -141.151197 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -577.030335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.030335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598700 (E_RNA) where: Base-Base interactions energy: -418.878 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.212 local terms energy: -158.507856 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.527 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -571.979252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.979252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880408 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.055 local terms energy: -148.314021 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -528.015612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.015612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.965911 (E_RNA) where: Base-Base interactions energy: -393.517 where: short stacking energy: -141.611 Base-Backbone interact. energy: 2.410 local terms energy: -137.858047 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -506.279548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.279548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.395127 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -141.591 Base-Backbone interact. energy: 3.595 local terms energy: -124.717216 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -435.582585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.582585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.533863 (E_RNA) where: Base-Base interactions energy: -321.928 where: short stacking energy: -118.465 Base-Backbone interact. energy: 3.163 local terms energy: -121.768547 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -487.322341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.322341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.833276 (E_RNA) where: Base-Base interactions energy: -367.447 where: short stacking energy: -137.029 Base-Backbone interact. energy: -1.462 local terms energy: -121.095730 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -609.870342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.870342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.287687 (E_RNA) where: Base-Base interactions energy: -446.327 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.575 local terms energy: -163.385390 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -592.109639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.109639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.549882 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.159 local terms energy: -163.116690 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -51.698 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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -592.136028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.136028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698818 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.280 local terms energy: -158.561945 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.185 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -582.153201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400295 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.002 local terms energy: -144.223764 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -582.845814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.845814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.453595 (E_RNA) where: Base-Base interactions energy: -425.345 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.012 local terms energy: -158.096309 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.678 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -516.161995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.161995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.340010 (E_RNA) where: Base-Base interactions energy: -372.700 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.338 local terms energy: -145.302082 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 2.178 (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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -559.841530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.841530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.432401 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.001 local terms energy: -148.560634 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -514.659977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.659977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.172027 (E_RNA) where: Base-Base interactions energy: -396.352 where: short stacking energy: -144.045 Base-Backbone interact. energy: -0.917 local terms energy: -117.956749 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -412.999962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.999962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.752087 (E_RNA) where: Base-Base interactions energy: -313.384 where: short stacking energy: -111.279 Base-Backbone interact. energy: 1.327 local terms energy: -111.696008 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 10.752 (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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -482.599912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.599912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.133031 (E_RNA) where: Base-Base interactions energy: -345.422 where: short stacking energy: -133.678 Base-Backbone interact. energy: 1.142 local terms energy: -140.852733 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -599.832636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.105311 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.001 local terms energy: -161.361695 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -597.531203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.767766 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.286 local terms energy: -164.639544 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -595.728289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961078 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.041 local terms energy: -156.004449 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.290 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -587.686321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.982584 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -158.616 Base-Backbone interact. energy: 0.901 local terms energy: -162.713548 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.203 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -569.611479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007476 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -154.243 Base-Backbone interact. energy: 0.123 local terms energy: -156.370752 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -517.419494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.419494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.456491 (E_RNA) where: Base-Base interactions energy: -378.029 where: short stacking energy: -140.316 Base-Backbone interact. energy: -1.746 local terms energy: -141.681416 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -511.322359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.322359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.527399 (E_RNA) where: Base-Base interactions energy: -383.573 where: short stacking energy: -141.852 Base-Backbone interact. energy: 4.103 local terms energy: -138.057458 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -550.865973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.865973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.283964 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.003 local terms energy: -139.832250 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -495.537641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.537641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.508061 (E_RNA) where: Base-Base interactions energy: -365.142 where: short stacking energy: -130.326 Base-Backbone interact. energy: -0.281 local terms energy: -136.336424 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -405.510938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.510938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.201218 (E_RNA) where: Base-Base interactions energy: -295.264 where: short stacking energy: -105.845 Base-Backbone interact. energy: 1.331 local terms energy: -116.268506 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -605.269798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.269798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.512413 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.001 local terms energy: -164.922786 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.941 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -600.122608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.156994 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.000 local terms energy: -164.158817 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -49.850 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -595.203632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.203632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.631804 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.001 local terms energy: -165.265755 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -574.998161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.392751 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -160.002 Base-Backbone interact. energy: 0.098 local terms energy: -155.282614 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -45.945 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -578.931390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.931390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.272070 (E_RNA) where: Base-Base interactions energy: -416.815 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.001 local terms energy: -162.456070 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -526.629231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.629231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.085722 (E_RNA) where: Base-Base interactions energy: -388.070 where: short stacking energy: -138.449 Base-Backbone interact. energy: -1.262 local terms energy: -137.753938 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -511.699613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.699613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690993 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -141.328 Base-Backbone interact. energy: -0.708 local terms energy: -131.767952 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -37.533 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: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -574.582237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.582237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913305 (E_RNA) where: Base-Base interactions energy: -409.521 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.014 local terms energy: -166.846249 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -490.173326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.173326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.419999 (E_RNA) where: Base-Base interactions energy: -366.479 where: short stacking energy: -132.780 Base-Backbone interact. energy: 1.269 local terms energy: -126.210370 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -407.829763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.829763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.885003 (E_RNA) where: Base-Base interactions energy: -307.960 where: short stacking energy: -102.827 Base-Backbone interact. energy: 5.979 local terms energy: -110.904550 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -598.745136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.745136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.175149 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.006 local terms energy: -162.842401 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -588.762880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.762880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.978917 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.019 local terms energy: -156.047359 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.312 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: 202 Temperature: 1.000000 Total energy: -591.049993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.622025 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.001 local terms energy: -163.236602 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -586.714178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.714178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.131651 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -165.328 Base-Backbone interact. energy: 0.272 local terms energy: -164.647954 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -532.357228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.357228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.052134 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.830 local terms energy: -149.104206 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -41.188 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -576.158087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.158087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.453377 (E_RNA) where: Base-Base interactions energy: -410.636 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.001 local terms energy: -165.816566 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -561.517494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.783920 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.126 local terms energy: -149.589781 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -484.368949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.368949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.023064 (E_RNA) where: Base-Base interactions energy: -372.977 where: short stacking energy: -131.412 Base-Backbone interact. energy: 1.767 local terms energy: -116.931173 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -433.551664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.551664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.105174 (E_RNA) where: Base-Base interactions energy: -323.077 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.753 local terms energy: -114.275365 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -480.987958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.987958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.792017 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -138.700 Base-Backbone interact. energy: -0.431 local terms energy: -118.100832 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -600.868689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.868689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.194457 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.362 local terms energy: -166.673820 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -580.710964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.710964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172799 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.212 local terms energy: -154.333221 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.100 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: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -589.468719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.468719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.763450 (E_RNA) where: Base-Base interactions energy: -427.732 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.001 local terms energy: -162.030335 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -591.508307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.038612 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -166.385 Base-Backbone interact. energy: 0.693 local terms energy: -158.053551 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -532.346842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.346842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.964364 (E_RNA) where: Base-Base interactions energy: -389.796 where: short stacking energy: -147.577 Base-Backbone interact. energy: 0.345 local terms energy: -144.513351 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -579.500120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.500120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007997 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -157.573 Base-Backbone interact. energy: 0.307 local terms energy: -160.503521 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -572.167973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.167973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.026493 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.000 local terms energy: -157.082730 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -488.187773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.187773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.648204 (E_RNA) where: Base-Base interactions energy: -359.073 where: short stacking energy: -127.925 Base-Backbone interact. energy: -0.158 local terms energy: -135.594917 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -427.348368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.348368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.210783 (E_RNA) where: Base-Base interactions energy: -323.617 where: short stacking energy: -118.712 Base-Backbone interact. energy: -0.565 local terms energy: -111.028691 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -475.782404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.782404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.138670 (E_RNA) where: Base-Base interactions energy: -348.710 where: short stacking energy: -137.356 Base-Backbone interact. energy: -0.608 local terms energy: -130.821108 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -604.239785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.239785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.446026 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.004 local terms energy: -165.396678 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -586.415447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902189 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.001 local terms energy: -156.328065 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -590.873952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.873952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.247775 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.001 local terms energy: -164.190884 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.381 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -583.451622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.811215 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.001 local terms energy: -146.694150 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -585.643890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.643890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.841103 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.001 local terms energy: -158.752146 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -533.072457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.072457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012549 (E_RNA) where: Base-Base interactions energy: -394.166 where: short stacking energy: -148.651 Base-Backbone interact. energy: 1.154 local terms energy: -141.001173 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -568.436464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.436464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.838097 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.001 local terms energy: -157.628155 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -481.396229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.396229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.060647 (E_RNA) where: Base-Base interactions energy: -344.841 where: short stacking energy: -135.248 Base-Backbone interact. energy: -1.926 local terms energy: -139.293492 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -482.962493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.962493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.030553 (E_RNA) where: Base-Base interactions energy: -351.042 where: short stacking energy: -135.512 Base-Backbone interact. energy: -1.347 local terms energy: -135.098168 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -401.805536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.805536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.690822 (E_RNA) where: Base-Base interactions energy: -306.411 where: short stacking energy: -109.492 Base-Backbone interact. energy: 1.523 local terms energy: -107.802396 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 10.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -604.088025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.493561 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.004 local terms energy: -163.517276 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -587.247087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817446 (E_RNA) where: Base-Base interactions energy: -428.528 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.000 local terms energy: -159.289440 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -593.795307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.795307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.113536 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.156 local terms energy: -160.659891 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -50.110 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: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -584.677684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115299 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.057 local terms energy: -156.123726 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -581.258453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.258453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.775715 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.004 local terms energy: -150.853652 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.297 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: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -568.234853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.234853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888578 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.002 local terms energy: -140.861901 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.476 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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -528.847773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.847773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.530915 (E_RNA) where: Base-Base interactions energy: -400.479 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.441 local terms energy: -128.610731 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -42.797 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: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -505.410990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.410990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.268233 (E_RNA) where: Base-Base interactions energy: -373.351 where: short stacking energy: -140.895 Base-Backbone interact. energy: 0.242 local terms energy: -135.158915 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -511.402537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.402537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.888008 (E_RNA) where: Base-Base interactions energy: -382.684 where: short stacking energy: -137.428 Base-Backbone interact. energy: -1.862 local terms energy: -127.342278 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -40.774 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: 205 Temperature: 1.350000 Total energy: -407.435974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.435974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.710084 (E_RNA) where: Base-Base interactions energy: -310.978 where: short stacking energy: -111.063 Base-Backbone interact. energy: 3.719 local terms energy: -105.451102 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -592.561758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096577 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.000 local terms energy: -161.300233 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -594.548413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.781051 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.165 local terms energy: -161.719296 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.674 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: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -589.739222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.739222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.222400 (E_RNA) where: Base-Base interactions energy: -442.695 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.006 local terms energy: -148.730143 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -591.936419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.314838 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.007 local terms energy: -163.489122 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.018 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -576.367197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.367197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901254 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.001 local terms energy: -148.438843 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -573.678820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.678820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.841153 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.248 local terms energy: -151.313209 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -536.295361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.900462 (E_RNA) where: Base-Base interactions energy: -403.880 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.474 local terms energy: -132.546291 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -498.533529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.533529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.217652 (E_RNA) where: Base-Base interactions energy: -376.233 where: short stacking energy: -136.611 Base-Backbone interact. energy: 3.016 local terms energy: -129.000926 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -35.641 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -410.669169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.669169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.854443 (E_RNA) where: Base-Base interactions energy: -313.434 where: short stacking energy: -103.844 Base-Backbone interact. energy: -0.256 local terms energy: -98.163700 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -26.463 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -479.874832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.874832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.764324 (E_RNA) where: Base-Base interactions energy: -361.799 where: short stacking energy: -129.769 Base-Backbone interact. energy: 1.297 local terms energy: -120.262271 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -602.662234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.662234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.074837 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.009 local terms energy: -161.502696 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.461 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: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -598.146983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.146983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.277941 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.281 local terms energy: -158.738795 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -47.239 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: 207 Temperature: 1.000000 Total energy: -596.030408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275983 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.124 local terms energy: -165.790052 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -596.384664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.705068 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.584 local terms energy: -169.915522 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -49.965 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: 207 Temperature: 1.100000 Total energy: -573.368584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.368584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527371 (E_RNA) where: Base-Base interactions energy: -419.138 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.128 local terms energy: -154.261623 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -562.125339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.125339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.452422 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.001 local terms energy: -148.377892 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -521.069162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.069162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.620065 (E_RNA) where: Base-Base interactions energy: -392.482 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.270 local terms energy: -128.867920 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -485.656088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.656088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.367916 (E_RNA) where: Base-Base interactions energy: -354.735 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.698 local terms energy: -133.935467 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -405.000453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.000453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.609799 (E_RNA) where: Base-Base interactions energy: -310.192 where: short stacking energy: -105.770 Base-Backbone interact. energy: 0.126 local terms energy: -100.543571 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -460.423735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.423735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.864706 (E_RNA) where: Base-Base interactions energy: -338.047 where: short stacking energy: -124.286 Base-Backbone interact. energy: -0.334 local terms energy: -124.483254 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 2.441 (S_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: -604.549919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.806917 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.004 local terms energy: -167.201311 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -596.454369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.563661 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.001 local terms energy: -155.739229 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.984 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: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -587.495020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.724330 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.000 local terms energy: -163.664323 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.229 (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: 208 Temperature: 1.050000 Total energy: -590.938316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.938316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.652140 (E_RNA) where: Base-Base interactions energy: -439.074 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.001 local terms energy: -152.576182 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -581.785053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079128 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.001 local terms energy: -157.152725 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -564.766767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.766767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.397039 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.001 local terms energy: -141.276526 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -517.225480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.225480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.318970 (E_RNA) where: Base-Base interactions energy: -393.820 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.993 local terms energy: -123.505763 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.646 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: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -476.328438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.328438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.784099 (E_RNA) where: Base-Base interactions energy: -351.251 where: short stacking energy: -127.508 Base-Backbone interact. energy: -0.954 local terms energy: -132.806114 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -465.585761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.585761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.714402 (E_RNA) where: Base-Base interactions energy: -352.595 where: short stacking energy: -115.378 Base-Backbone interact. energy: -0.264 local terms energy: -118.215151 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -425.542048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.542048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.347267 (E_RNA) where: Base-Base interactions energy: -313.475 where: short stacking energy: -104.738 Base-Backbone interact. energy: -0.405 local terms energy: -117.467218 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 5.805 (S_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: -604.757088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.757088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.926103 (E_RNA) where: Base-Base interactions energy: -446.410 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.292 local terms energy: -158.224011 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.062 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: 209 Temperature: 0.950000 Total energy: -594.644675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.644675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952149 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.000 local terms energy: -160.740129 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.149 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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -597.935713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.479972 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.574 local terms energy: -166.405061 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.961 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: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -582.799081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049002 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.001 local terms energy: -157.746449 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -570.650490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929330 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.158 local terms energy: -146.704914 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -578.684822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.925855 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.003 local terms energy: -162.230188 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -519.046223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.046223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.774358 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -139.161 Base-Backbone interact. energy: 1.394 local terms energy: -129.679277 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -39.814 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: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -462.631305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.631305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.804289 (E_RNA) where: Base-Base interactions energy: -339.605 where: short stacking energy: -116.035 Base-Backbone interact. energy: -0.187 local terms energy: -129.012185 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -469.986797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.986797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.153302 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -133.297 Base-Backbone interact. energy: -1.071 local terms energy: -108.658085 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -418.241754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.241754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.880900 (E_RNA) where: Base-Base interactions energy: -310.585 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.281 local terms energy: -121.014528 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 13.639 (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: 210 Temperature: 0.900000 Total energy: -602.015513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560618 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.011 local terms energy: -166.606686 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -53.261 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -593.921541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.921541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.036508 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.003 local terms energy: -154.687394 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -602.379522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.543454 (E_RNA) where: Base-Base interactions energy: -441.327 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.122 local terms energy: -161.094414 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -49.498 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: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -593.866484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.866484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061197 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.001 local terms energy: -158.484409 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -582.160971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.160971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.413958 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.001 local terms energy: -155.649335 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -570.010584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.010584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.718402 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.002 local terms energy: -140.848301 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -500.279035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.239183 (E_RNA) where: Base-Base interactions energy: -368.128 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.426 local terms energy: -135.685313 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -515.992071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.642207 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -144.361 Base-Backbone interact. energy: 2.838 local terms energy: -126.089140 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -461.147281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.147281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.977466 (E_RNA) where: Base-Base interactions energy: -354.324 where: short stacking energy: -122.479 Base-Backbone interact. energy: -0.099 local terms energy: -110.619916 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -426.450783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.450783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.688697 (E_RNA) where: Base-Base interactions energy: -311.317 where: short stacking energy: -108.742 Base-Backbone interact. energy: 0.195 local terms energy: -122.566809 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -602.868580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.178969 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.003 local terms energy: -159.603606 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -604.269828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.269828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475101 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.001 local terms energy: -164.356365 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.995 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -589.778498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.113013 (E_RNA) where: Base-Base interactions energy: -438.202 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.289 local terms energy: -152.433985 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -589.165140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431428 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.001 local terms energy: -161.295587 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -566.870879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.870879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.261072 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.002 local terms energy: -154.073852 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.390 (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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -572.203650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.403298 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.290 local terms energy: -146.322307 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -46.871 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: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -509.530421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.530421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548152 (E_RNA) where: Base-Base interactions energy: -387.944 where: short stacking energy: -142.386 Base-Backbone interact. energy: 0.843 local terms energy: -124.447525 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -518.774608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.774608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.430357 (E_RNA) where: Base-Base interactions energy: -378.559 where: short stacking energy: -140.421 Base-Backbone interact. energy: 3.345 local terms energy: -144.216093 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -41.831 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -460.373103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.373103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.052245 (E_RNA) where: Base-Base interactions energy: -352.283 where: short stacking energy: -121.077 Base-Backbone interact. energy: -1.147 local terms energy: -108.622322 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -33.328 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -422.329765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.329765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.352894 (E_RNA) where: Base-Base interactions energy: -317.423 where: short stacking energy: -116.623 Base-Backbone interact. energy: 2.550 local terms energy: -115.479782 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 8.023 (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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -601.838206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.838206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.315512 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.528 local terms energy: -161.213764 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -50.507 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: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -598.493577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849563 (E_RNA) where: Base-Base interactions energy: -442.256 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.002 local terms energy: -156.591750 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.627 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -594.897436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.897436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.278186 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.001 local terms energy: -160.524932 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -48.463 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -581.369176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.369176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448076 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.003 local terms energy: -157.407676 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -571.541280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118816 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.193 local terms energy: -159.716239 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -572.451995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005501 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.002 local terms energy: -149.226455 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -524.403818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.403818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.976983 (E_RNA) where: Base-Base interactions energy: -392.366 where: short stacking energy: -144.461 Base-Backbone interact. energy: 0.571 local terms energy: -133.181341 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -43.253 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -490.316296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.316296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.547597 (E_RNA) where: Base-Base interactions energy: -378.053 where: short stacking energy: -133.470 Base-Backbone interact. energy: 2.709 local terms energy: -118.204023 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -477.554315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.554315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.524466 (E_RNA) where: Base-Base interactions energy: -349.151 where: short stacking energy: -123.823 Base-Backbone interact. energy: -0.377 local terms energy: -133.996006 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -424.750115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.750115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.579435 (E_RNA) where: Base-Base interactions energy: -321.781 where: short stacking energy: -115.733 Base-Backbone interact. energy: 0.050 local terms energy: -110.847788 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -597.681977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109844 (E_RNA) where: Base-Base interactions energy: -438.374 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.016 local terms energy: -160.998680 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -605.894333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.894333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.323130 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.002 local terms energy: -165.082352 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -592.232839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.232839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.915233 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.000 local terms energy: -168.402611 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -50.323 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: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -573.447741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.447741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.865248 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.011 local terms energy: -151.917279 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -584.014302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.014302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.301091 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.002 local terms energy: -155.190577 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -50.835 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: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -575.169297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490209 (E_RNA) where: Base-Base interactions energy: -423.319 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.192 local terms energy: -151.979264 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -50.217 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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -531.112954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.112954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.546245 (E_RNA) where: Base-Base interactions energy: -395.363 where: short stacking energy: -141.842 Base-Backbone interact. energy: 4.205 local terms energy: -140.388151 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -36.988 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: 213 Temperature: 1.250000 Total energy: -473.007289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.007289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.951465 (E_RNA) where: Base-Base interactions energy: -364.597 where: short stacking energy: -124.908 Base-Backbone interact. energy: -0.301 local terms energy: -111.053224 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 2.944 (S_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: 213 Temperature: 1.300000 Total energy: -509.804169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.351339 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -146.761 Base-Backbone interact. energy: 1.462 local terms energy: -129.694941 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -38.326 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -424.751634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.751634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.395778 (E_RNA) where: Base-Base interactions energy: -328.301 where: short stacking energy: -106.286 Base-Backbone interact. energy: 1.240 local terms energy: -101.335122 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -612.709963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.709963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.216705 (E_RNA) where: Base-Base interactions energy: -442.908 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.242 local terms energy: -170.066574 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -591.628473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.628473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.764066 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.005 local terms energy: -159.208795 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -588.554710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728062 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.005 local terms energy: -154.175828 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -52.555 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: 214 Temperature: 1.050000 Total energy: -585.609692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.609692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.281934 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.002 local terms energy: -157.266614 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.237 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: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -582.818415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.568871 (E_RNA) where: Base-Base interactions energy: -424.204 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.605 local terms energy: -158.759722 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -572.699744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.699744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.901999 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.175 local terms energy: -147.304095 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -533.073408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.073408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.650303 (E_RNA) where: Base-Base interactions energy: -385.536 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.367 local terms energy: -147.747564 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -40.922 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: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -482.979063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.979063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.969652 (E_RNA) where: Base-Base interactions energy: -367.093 where: short stacking energy: -140.995 Base-Backbone interact. energy: 1.455 local terms energy: -125.331817 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 7.991 (S_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: 214 Temperature: 1.300000 Total energy: -507.151350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.151350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.224590 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -140.498 Base-Backbone interact. energy: 1.429 local terms energy: -129.944300 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -413.438857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.438857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.264934 (E_RNA) where: Base-Base interactions energy: -308.915 where: short stacking energy: -117.527 Base-Backbone interact. energy: 6.709 local terms energy: -119.058501 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -610.048019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.048019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.160793 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.003 local terms energy: -166.030056 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -587.629015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121055 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.007 local terms energy: -158.933794 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -51.425 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: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -582.572128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.572128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.998384 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.047 local terms energy: -150.033217 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -50.093 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: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -587.429591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.429591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741663 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.004 local terms energy: -150.196429 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -575.290105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.965637 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.002 local terms energy: -157.295631 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.791 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: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -576.671235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.004127 (E_RNA) where: Base-Base interactions energy: -419.560 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.001 local terms energy: -157.730433 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -531.884910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.884910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.544241 (E_RNA) where: Base-Base interactions energy: -386.685 where: short stacking energy: -142.928 Base-Backbone interact. energy: 1.329 local terms energy: -148.188743 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -498.736440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.736440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.588928 (E_RNA) where: Base-Base interactions energy: -365.733 where: short stacking energy: -136.118 Base-Backbone interact. energy: 1.040 local terms energy: -135.896544 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -466.186637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.186637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.468917 (E_RNA) where: Base-Base interactions energy: -361.126 where: short stacking energy: -135.421 Base-Backbone interact. energy: 1.181 local terms energy: -112.055782 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -429.213043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.213043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.170725 (E_RNA) where: Base-Base interactions energy: -325.824 where: short stacking energy: -116.019 Base-Backbone interact. energy: 0.116 local terms energy: -110.463388 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 6.958 (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: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -609.220430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.220430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.397952 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.000 local terms energy: -165.940185 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -51.822 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -593.006715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.722237 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.002 local terms energy: -155.945815 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -587.787483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.787483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.080795 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.009 local terms energy: -154.378892 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -587.455195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.455195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892106 (E_RNA) where: Base-Base interactions energy: -429.254 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.002 local terms energy: -158.635981 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -52.015 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -569.116561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.317572 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.002 local terms energy: -139.357239 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.318 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: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -573.595271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.595271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637372 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.043 local terms energy: -148.027075 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.884 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -522.924177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.924177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.245718 (E_RNA) where: Base-Base interactions energy: -389.815 where: short stacking energy: -144.108 Base-Backbone interact. energy: 0.543 local terms energy: -133.973351 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -39.765 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: 216 Temperature: 1.250000 Total energy: -509.093183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.093183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.793931 (E_RNA) where: Base-Base interactions energy: -384.379 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.565 local terms energy: -124.849804 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -39.304 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -471.669664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.669664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.401066 (E_RNA) where: Base-Base interactions energy: -343.858 where: short stacking energy: -120.710 Base-Backbone interact. energy: 1.183 local terms energy: -133.426751 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -426.829948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.829948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.597193 (E_RNA) where: Base-Base interactions energy: -321.917 where: short stacking energy: -116.050 Base-Backbone interact. energy: -0.192 local terms energy: -115.488383 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -604.319536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.319536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.739528 (E_RNA) where: Base-Base interactions energy: -438.877 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.577 local terms energy: -165.285670 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -593.584796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.584796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.898013 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.003 local terms energy: -160.496087 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -591.126090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.126090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.452018 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.070 local terms energy: -161.729285 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.124 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: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -576.587201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956712 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.323 local terms energy: -151.411771 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.692 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: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -569.092416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.092416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.319893 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.001 local terms energy: -152.256526 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -564.979409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413803 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.000 local terms energy: -141.481299 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.257 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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -523.876750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.876750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.707865 (E_RNA) where: Base-Base interactions energy: -386.460 where: short stacking energy: -143.326 Base-Backbone interact. energy: 0.041 local terms energy: -139.289503 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -480.313350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.313350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.984329 (E_RNA) where: Base-Base interactions energy: -371.722 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.034 local terms energy: -115.246666 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -511.808848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.563727 (E_RNA) where: Base-Base interactions energy: -374.522 where: short stacking energy: -135.479 Base-Backbone interact. energy: 2.710 local terms energy: -140.751978 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -38.257 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -458.208643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.208643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.210732 (E_RNA) where: Base-Base interactions energy: -336.886 where: short stacking energy: -124.362 Base-Backbone interact. energy: -1.051 local terms energy: -124.273511 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 4.002 (S_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: 218 Temperature: 0.900000 Total energy: -612.367294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.367294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.895910 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.002 local terms energy: -169.815334 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.504 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: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -594.209853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.209853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.543641 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.000 local terms energy: -160.828780 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -584.868537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.868537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.304062 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.051 local terms energy: -156.162051 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -582.958097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051385 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.002 local terms energy: -162.673993 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -577.225706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.483702 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.575 local terms energy: -159.689640 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -561.471023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.471023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.803720 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.005 local terms energy: -142.950014 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -490.808739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.808739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.445618 (E_RNA) where: Base-Base interactions energy: -364.484 where: short stacking energy: -129.527 Base-Backbone interact. energy: -0.552 local terms energy: -128.747011 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -499.380011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.380011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.499440 (E_RNA) where: Base-Base interactions energy: -366.997 where: short stacking energy: -136.550 Base-Backbone interact. energy: -1.779 local terms energy: -133.723222 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -483.213834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.213834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.054883 (E_RNA) where: Base-Base interactions energy: -357.685 where: short stacking energy: -123.459 Base-Backbone interact. energy: 0.237 local terms energy: -126.607215 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -38.816 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: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -438.844657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.844657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.394288 (E_RNA) where: Base-Base interactions energy: -322.906 where: short stacking energy: -117.611 Base-Backbone interact. energy: -0.322 local terms energy: -121.166306 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 5.550 (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: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -605.214687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.214687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749692 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.003 local terms energy: -168.205088 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -600.068749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.068749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.657465 (E_RNA) where: Base-Base interactions energy: -434.155 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.000 local terms energy: -166.501870 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -51.045 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: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -580.264481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552023 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.005 local terms energy: -165.991958 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -572.654876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.654876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873086 (E_RNA) where: Base-Base interactions energy: -414.326 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.001 local terms energy: -158.546734 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -579.817658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968424 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.001 local terms energy: -159.165969 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -51.417 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -506.920776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.920776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.144766 (E_RNA) where: Base-Base interactions energy: -380.145 where: short stacking energy: -138.359 Base-Backbone interact. energy: 1.640 local terms energy: -130.640643 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -550.460784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.460784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641088 (E_RNA) where: Base-Base interactions energy: -417.106 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.114 local terms energy: -133.473719 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -500.964772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.964772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.127808 (E_RNA) where: Base-Base interactions energy: -368.795 where: short stacking energy: -124.696 Base-Backbone interact. energy: 3.137 local terms energy: -135.651064 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.163 (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: 219 Temperature: 1.300000 Total energy: -483.385135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.385135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.346355 (E_RNA) where: Base-Base interactions energy: -363.417 where: short stacking energy: -122.718 Base-Backbone interact. energy: 0.654 local terms energy: -122.583470 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -456.740026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.740026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.131825 (E_RNA) where: Base-Base interactions energy: -345.723 where: short stacking energy: -127.265 Base-Backbone interact. energy: 0.409 local terms energy: -115.817462 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 4.392 (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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -605.963071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.039268 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.000 local terms energy: -169.329600 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -611.734943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.734943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.072763 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.001 local terms energy: -170.535853 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -583.574011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.574011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.279187 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.112 local terms energy: -157.522252 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -47.619 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: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -589.087056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.087056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410606 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.077 local terms energy: -157.819347 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -49.675 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: 220 Temperature: 1.100000 Total energy: -572.657541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.657541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153246 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.006 local terms energy: -153.056426 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -526.826103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.826103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.851867 (E_RNA) where: Base-Base interactions energy: -395.712 where: short stacking energy: -144.650 Base-Backbone interact. energy: 0.432 local terms energy: -132.593653 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -559.964823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.964823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.190942 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.020 local terms energy: -149.507326 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -496.233587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.233587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.918190 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -133.678 Base-Backbone interact. energy: -1.323 local terms energy: -131.994237 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -464.089565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.089565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.595048 (E_RNA) where: Base-Base interactions energy: -327.628 where: short stacking energy: -125.929 Base-Backbone interact. energy: -0.399 local terms energy: -139.567578 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -494.980440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.980440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.051781 (E_RNA) where: Base-Base interactions energy: -377.728 where: short stacking energy: -139.898 Base-Backbone interact. energy: -0.428 local terms energy: -117.895775 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -603.515294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.515294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.771996 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.002 local terms energy: -160.728836 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -603.395989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.395989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.152432 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.000 local terms energy: -163.197611 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -51.055 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -588.771820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269462 (E_RNA) where: Base-Base interactions energy: -431.417 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.001 local terms energy: -157.850915 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.107 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: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -581.281127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.281127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.506900 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.286 local terms energy: -159.140847 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -52.090 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: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -578.623667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.840798 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.002 local terms energy: -153.869722 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -568.406573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.406573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.715278 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.002 local terms energy: -143.658321 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -49.239 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: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -503.746377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.746377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.011927 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -139.642 Base-Backbone interact. energy: 3.543 local terms energy: -135.408481 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -481.230974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.230974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.088869 (E_RNA) where: Base-Base interactions energy: -355.641 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.398 local terms energy: -128.049816 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -480.430230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.430230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.705895 (E_RNA) where: Base-Base interactions energy: -358.858 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.124 local terms energy: -124.724395 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -488.131441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.131441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.661605 (E_RNA) where: Base-Base interactions energy: -365.795 where: short stacking energy: -136.275 Base-Backbone interact. energy: 0.191 local terms energy: -124.057511 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -603.522985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.636464 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.000 local terms energy: -164.290151 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -598.772398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.026526 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.001 local terms energy: -160.689157 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.717 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: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -591.377660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.544621 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.002 local terms energy: -168.131078 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -51.257 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -575.570062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.570062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.745232 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.008 local terms energy: -148.804611 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -572.691290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.691290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.115952 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.002 local terms energy: -151.646430 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -567.445577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198069 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.041 local terms energy: -150.140131 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -49.843 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -487.611577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.611577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.517697 (E_RNA) where: Base-Base interactions energy: -373.463 where: short stacking energy: -136.289 Base-Backbone interact. energy: -0.812 local terms energy: -114.242695 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -34.983 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -493.125370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.125370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.852089 (E_RNA) where: Base-Base interactions energy: -372.450 where: short stacking energy: -136.221 Base-Backbone interact. energy: -0.291 local terms energy: -121.110653 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -482.649748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.649748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.564230 (E_RNA) where: Base-Base interactions energy: -369.379 where: short stacking energy: -133.735 Base-Backbone interact. energy: 1.073 local terms energy: -115.257380 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -38.035 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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -495.562342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.562342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.530364 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.979 local terms energy: -130.039130 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -605.084115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.084115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.681188 (E_RNA) where: Base-Base interactions energy: -443.912 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.002 local terms energy: -162.677010 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -602.331391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.952677 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.004 local terms energy: -167.737273 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -52.508 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: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -598.633554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.633554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.801836 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.294 local terms energy: -154.561037 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -586.755453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860648 (E_RNA) where: Base-Base interactions energy: -427.659 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.001 local terms energy: -159.827614 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -575.373131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.777077 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.017 local terms energy: -148.710223 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -50.241 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: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -572.938786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.938786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.344377 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.000 local terms energy: -155.183958 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.275 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -473.000951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.000951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.656994 (E_RNA) where: Base-Base interactions energy: -358.654 where: short stacking energy: -133.183 Base-Backbone interact. energy: 0.345 local terms energy: -115.348047 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -33.217 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -485.462521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.462521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.582906 (E_RNA) where: Base-Base interactions energy: -361.496 where: short stacking energy: -130.845 Base-Backbone interact. energy: -0.669 local terms energy: -130.417598 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -476.915574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.915574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.494269 (E_RNA) where: Base-Base interactions energy: -360.784 where: short stacking energy: -132.770 Base-Backbone interact. energy: -0.380 local terms energy: -120.330636 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -471.570310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.570310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.341514 (E_RNA) where: Base-Base interactions energy: -349.108 where: short stacking energy: -126.076 Base-Backbone interact. energy: 1.817 local terms energy: -128.050004 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 3.771 (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: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -607.327077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.327077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.406013 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.163 local terms energy: -164.782530 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -50.176 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -602.364293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.364293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.610366 (E_RNA) where: Base-Base interactions energy: -444.431 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.041 local terms energy: -160.705581 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -595.166480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.325865 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -175.296 Base-Backbone interact. energy: -0.001 local terms energy: -154.838613 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -585.568258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.009535 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.241 local terms energy: -155.370257 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -585.579638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.787493 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.042 local terms energy: -154.791704 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -50.651 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: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -556.993106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.467430 (E_RNA) where: Base-Base interactions energy: -415.037 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.115 local terms energy: -142.315810 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -506.013025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.013025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.851600 (E_RNA) where: Base-Base interactions energy: -369.546 where: short stacking energy: -131.218 Base-Backbone interact. energy: -2.122 local terms energy: -136.183482 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -450.420414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.420414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.754023 (E_RNA) where: Base-Base interactions energy: -341.616 where: short stacking energy: -117.852 Base-Backbone interact. energy: 1.368 local terms energy: -116.505435 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -512.565639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.565639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.197667 (E_RNA) where: Base-Base interactions energy: -377.152 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.655 local terms energy: -135.391358 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -483.816936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.816936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.520748 (E_RNA) where: Base-Base interactions energy: -354.548 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.551 local terms energy: -132.421274 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -603.978625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.257909 (E_RNA) where: Base-Base interactions energy: -440.554 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.001 local terms energy: -163.702442 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.943 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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -593.556216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.717333 (E_RNA) where: Base-Base interactions energy: -430.009 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.002 local terms energy: -165.011284 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -589.853268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.375407 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.041 local terms energy: -159.571275 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -586.455316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.455316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890868 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.157 local terms energy: -150.244380 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -575.485563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.485563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.676790 (E_RNA) where: Base-Base interactions energy: -421.880 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.001 local terms energy: -153.796502 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -574.210620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.719460 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.012 local terms energy: -150.657058 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.300 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: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -495.067701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.067701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.000857 (E_RNA) where: Base-Base interactions energy: -371.697 where: short stacking energy: -141.956 Base-Backbone interact. energy: -1.343 local terms energy: -123.961371 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -521.516693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.516693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.676947 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -143.792 Base-Backbone interact. energy: 1.615 local terms energy: -139.704840 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -460.856220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.856220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.898965 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -123.039 Base-Backbone interact. energy: 12.015 local terms energy: -118.508232 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 4.043 (S_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: 225 Temperature: 1.350000 Total energy: -469.514689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.514689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.011987 (E_RNA) where: Base-Base interactions energy: -351.762 where: short stacking energy: -121.033 Base-Backbone interact. energy: -0.262 local terms energy: -119.762517 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -603.252571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.803768 (E_RNA) where: Base-Base interactions energy: -438.589 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.002 local terms energy: -165.213633 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -603.018898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.571864 (E_RNA) where: Base-Base interactions energy: -441.221 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.360 local terms energy: -161.991092 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -50.239 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -591.765389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.292480 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.008 local terms energy: -154.618529 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.255 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -579.124142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.124142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421751 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.001 local terms energy: -152.409375 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -570.936669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.936669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.574604 (E_RNA) where: Base-Base interactions energy: -422.713 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.007 local terms energy: -148.893595 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -567.325350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.325350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777601 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.001 local terms energy: -147.520770 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -525.236166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.236166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.154379 (E_RNA) where: Base-Base interactions energy: -394.376 where: short stacking energy: -145.223 Base-Backbone interact. energy: 1.858 local terms energy: -133.636272 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -494.584141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.584141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.507897 (E_RNA) where: Base-Base interactions energy: -372.164 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.361 local terms energy: -123.982544 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -470.476662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.476662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.812765 (E_RNA) where: Base-Base interactions energy: -347.891 where: short stacking energy: -127.266 Base-Backbone interact. energy: -0.237 local terms energy: -124.685276 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -454.096458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.096458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.187079 (E_RNA) where: Base-Base interactions energy: -352.022 where: short stacking energy: -122.277 Base-Backbone interact. energy: -1.112 local terms energy: -107.053014 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -9.264 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -599.644644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.896417 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.046 local terms energy: -155.706080 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -595.019069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.019069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608205 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.003 local terms energy: -166.410740 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -52.059 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: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -584.522654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.522654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.876943 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.001 local terms energy: -155.516743 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -575.112586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.112586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271066 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.003 local terms energy: -154.875380 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -575.366765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854208 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.001 local terms energy: -144.391666 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -571.084319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.084319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275379 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.294 local terms energy: -144.274099 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -528.186196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.186196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.920594 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -140.755 Base-Backbone interact. energy: 3.364 local terms energy: -129.812460 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -40.829 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: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -487.881376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.881376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.305683 (E_RNA) where: Base-Base interactions energy: -366.234 where: short stacking energy: -124.349 Base-Backbone interact. energy: 2.683 local terms energy: -125.754086 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -455.387035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.387035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.847394 (E_RNA) where: Base-Base interactions energy: -352.733 where: short stacking energy: -127.627 Base-Backbone interact. energy: -1.288 local terms energy: -107.973695 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -468.612850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.612850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.688023 (E_RNA) where: Base-Base interactions energy: -348.493 where: short stacking energy: -126.285 Base-Backbone interact. energy: 0.243 local terms energy: -123.438447 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -598.211769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.211769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913428 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.001 local terms energy: -161.939064 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -47.490 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -586.371016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.371016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.523378 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.124 local terms energy: -144.277528 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -589.846648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.846648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181087 (E_RNA) where: Base-Base interactions energy: -428.098 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.003 local terms energy: -162.079586 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -589.715293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.913479 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.006 local terms energy: -160.045427 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -578.684577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.997166 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.008 local terms energy: -154.304240 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -576.776526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708465 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.001 local terms energy: -158.960880 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.689 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -530.093897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.093897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.224087 (E_RNA) where: Base-Base interactions energy: -392.473 where: short stacking energy: -144.728 Base-Backbone interact. energy: 0.876 local terms energy: -139.627812 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 1.130 (S_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: 228 Temperature: 1.250000 Total energy: -495.296776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.296776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.687897 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -123.569 Base-Backbone interact. energy: -0.028 local terms energy: -120.143294 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -478.496083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229814 (E_RNA) where: Base-Base interactions energy: -348.175 where: short stacking energy: -125.374 Base-Backbone interact. energy: 0.316 local terms energy: -132.370383 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -469.013371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.013371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.928698 (E_RNA) where: Base-Base interactions energy: -345.427 where: short stacking energy: -130.835 Base-Backbone interact. energy: 2.251 local terms energy: -128.751986 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 2.915 (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: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -601.954698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.954698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.332747 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.122 local terms energy: -163.123838 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -596.105227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.481002 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.042 local terms energy: -162.962542 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.335 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -585.061623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.061623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254435 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.239 local terms energy: -150.651129 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -46.419 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: 229 Temperature: 1.050000 Total energy: -577.413537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.413537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.168300 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.016 local terms energy: -149.535779 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -570.166089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.166089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655952 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.019 local terms energy: -147.741312 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -533.487919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.487919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.781621 (E_RNA) where: Base-Base interactions energy: -391.247 where: short stacking energy: -151.886 Base-Backbone interact. energy: 1.303 local terms energy: -144.837260 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -565.030443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.030443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.515884 (E_RNA) where: Base-Base interactions energy: -406.640 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.009 local terms energy: -158.866929 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.345 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: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -506.926168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.926168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.192733 (E_RNA) where: Base-Base interactions energy: -383.259 where: short stacking energy: -141.951 Base-Backbone interact. energy: -0.206 local terms energy: -125.727856 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -488.754931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.754931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.298685 (E_RNA) where: Base-Base interactions energy: -366.073 where: short stacking energy: -139.702 Base-Backbone interact. energy: -1.631 local terms energy: -125.458260 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -452.635733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.635733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.397257 (E_RNA) where: Base-Base interactions energy: -341.191 where: short stacking energy: -121.337 Base-Backbone interact. energy: -0.158 local terms energy: -113.048236 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 1.762 (S_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: 230 Temperature: 0.900000 Total energy: -600.614285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.614285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759948 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.041 local terms energy: -168.109506 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -597.130533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295131 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.154 local terms energy: -164.252625 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -48.703 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: 230 Temperature: 1.000000 Total energy: -587.748990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499906 (E_RNA) where: Base-Base interactions energy: -434.706 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.002 local terms energy: -153.791418 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -585.683924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859584 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.003 local terms energy: -151.762768 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -574.563897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.735374 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.368 local terms energy: -152.778491 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -49.436 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: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -535.545789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.545789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.018534 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -138.271 Base-Backbone interact. energy: 0.887 local terms energy: -141.697322 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -509.013612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.013612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.907694 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -131.288 Base-Backbone interact. energy: -0.513 local terms energy: -136.891417 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -548.905002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.905002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631044 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.006 local terms energy: -147.010246 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.198 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -469.779034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.779034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.731432 (E_RNA) where: Base-Base interactions energy: -343.994 where: short stacking energy: -123.755 Base-Backbone interact. energy: 0.174 local terms energy: -130.911174 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -475.094547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.094547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.269334 (E_RNA) where: Base-Base interactions energy: -351.023 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.445 local terms energy: -128.801038 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -599.756655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.385531 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.001 local terms energy: -160.614465 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -602.065146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.065146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.692010 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.383 local terms energy: -164.865197 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -591.664142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.664142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.738160 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.000 local terms energy: -157.653927 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -579.968633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394332 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.002 local terms energy: -162.356637 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -578.489262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.489262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.584363 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.122 local terms energy: -141.551181 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -46.418 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -542.792461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.792461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.671867 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -152.410 Base-Backbone interact. energy: 0.627 local terms energy: -133.168791 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -37.248 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: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -522.033991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.033991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.199924 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -140.719 Base-Backbone interact. energy: 1.767 local terms energy: -141.685929 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -559.010376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.010376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610826 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.001 local terms energy: -143.308880 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.389 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: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -489.051445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.051445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.857595 (E_RNA) where: Base-Base interactions energy: -355.647 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.400 local terms energy: -134.810538 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -416.367405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.367405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.034781 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -124.772 Base-Backbone interact. energy: 1.614 local terms energy: -113.810791 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 7.667 (S_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: 232 Temperature: 0.900000 Total energy: -607.634517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.634517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.743888 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.006 local terms energy: -165.191833 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -593.935321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.150623 (E_RNA) where: Base-Base interactions energy: -438.111 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.001 local terms energy: -156.038495 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -584.664120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806905 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.284 local terms energy: -156.307385 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -587.270710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628590 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.001 local terms energy: -154.957730 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -51.473 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -579.816001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.816001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564318 (E_RNA) where: Base-Base interactions energy: -422.830 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.010 local terms energy: -157.724856 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.402 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -543.820849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.820849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.118174 (E_RNA) where: Base-Base interactions energy: -409.871 where: short stacking energy: -149.911 Base-Backbone interact. energy: 1.241 local terms energy: -135.488106 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -551.529818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.529818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947504 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.058 local terms energy: -144.885916 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -46.866 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: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -508.825698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.825698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.592457 (E_RNA) where: Base-Base interactions energy: -367.565 where: short stacking energy: -130.255 Base-Backbone interact. energy: 0.129 local terms energy: -144.157242 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -453.920329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.920329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.196407 (E_RNA) where: Base-Base interactions energy: -331.177 where: short stacking energy: -113.240 Base-Backbone interact. energy: 1.004 local terms energy: -126.023220 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -475.072172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.072172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.044624 (E_RNA) where: Base-Base interactions energy: -371.610 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.053 local terms energy: -110.381981 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -603.098152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.372667 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.004 local terms energy: -167.821000 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -593.352309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.643407 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.002 local terms energy: -160.376621 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.447 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -592.478500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171024 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.124 local terms energy: -163.946012 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.550 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: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -591.500160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.500160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.835793 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.000 local terms energy: -159.629658 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -582.774240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.774240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.957436 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.174 local terms energy: -150.402912 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.659 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: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -563.164669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.578580 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.002 local terms energy: -144.543956 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -46.802 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -529.170540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.170540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869521 (E_RNA) where: Base-Base interactions energy: -391.652 where: short stacking energy: -148.587 Base-Backbone interact. energy: 1.025 local terms energy: -140.243152 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 1.699 (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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -505.386805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.386805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.237836 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -138.992 Base-Backbone interact. energy: 2.151 local terms energy: -126.602440 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -33.287 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: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -427.520698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.520698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.706164 (E_RNA) where: Base-Base interactions energy: -320.301 where: short stacking energy: -123.937 Base-Backbone interact. energy: -0.330 local terms energy: -114.209593 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -469.062833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.062833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.795392 (E_RNA) where: Base-Base interactions energy: -357.575 where: short stacking energy: -131.410 Base-Backbone interact. energy: 2.044 local terms energy: -117.264499 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -607.607715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.085968 (E_RNA) where: Base-Base interactions energy: -444.088 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.001 local terms energy: -163.997113 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.371 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -596.443509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223829 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.367 local terms energy: -165.040582 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -600.195632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.195632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601608 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.001 local terms energy: -165.576993 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -588.766555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.766555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129699 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.005 local terms energy: -152.740135 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.757 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: 234 Temperature: 1.100000 Total energy: -575.315410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846083 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.004 local terms energy: -145.038071 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.178 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: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -578.565761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.565761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.983974 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.000 local terms energy: -156.479900 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -518.629182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.629182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.613213 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -132.714 Base-Backbone interact. energy: -1.031 local terms energy: -138.185990 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -512.069674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.070403 (E_RNA) where: Base-Base interactions energy: -392.379 where: short stacking energy: -138.214 Base-Backbone interact. energy: 0.320 local terms energy: -120.011608 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -493.089514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.089514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.973933 (E_RNA) where: Base-Base interactions energy: -364.061 where: short stacking energy: -134.731 Base-Backbone interact. energy: 0.305 local terms energy: -132.217859 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -420.373522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.373522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.566994 (E_RNA) where: Base-Base interactions energy: -315.419 where: short stacking energy: -111.505 Base-Backbone interact. energy: 4.225 local terms energy: -112.372683 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -600.103017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.103017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.150163 (E_RNA) where: Base-Base interactions energy: -436.540 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.003 local terms energy: -163.607534 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -593.906983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.906983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.382649 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.004 local terms energy: -157.743206 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.012 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -595.473138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606486 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.290 local terms energy: -162.629787 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.133 (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: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -587.339008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.339008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.746073 (E_RNA) where: Base-Base interactions energy: -428.578 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.002 local terms energy: -159.166173 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -572.053224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105590 (E_RNA) where: Base-Base interactions energy: -416.078 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.001 local terms energy: -156.026948 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.066 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: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -576.437232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.437232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.964751 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.001 local terms energy: -148.741467 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.682 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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -506.150399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.150399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.886325 (E_RNA) where: Base-Base interactions energy: -384.773 where: short stacking energy: -131.629 Base-Backbone interact. energy: -0.295 local terms energy: -121.817948 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -35.339 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -503.487819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.487819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.767546 (E_RNA) where: Base-Base interactions energy: -366.924 where: short stacking energy: -131.588 Base-Backbone interact. energy: 1.561 local terms energy: -143.404263 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -496.571662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.571662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.743191 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -133.420 Base-Backbone interact. energy: -0.070 local terms energy: -128.785602 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -450.415529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.415529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.815429 (E_RNA) where: Base-Base interactions energy: -327.213 where: short stacking energy: -119.012 Base-Backbone interact. energy: -0.827 local terms energy: -126.775500 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 4.400 (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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -601.899947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.899947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.642334 (E_RNA) where: Base-Base interactions energy: -436.718 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.158 local terms energy: -165.766000 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.268 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -606.410133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.410133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721368 (E_RNA) where: Base-Base interactions energy: -439.602 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.019 local terms energy: -168.100692 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -52.302 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -591.736382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.460474 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.239 local terms energy: -153.845891 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.633 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: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -591.061548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.151751 (E_RNA) where: Base-Base interactions energy: -445.930 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.041 local terms energy: -145.180726 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -576.994504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005127 (E_RNA) where: Base-Base interactions energy: -434.253 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.000 local terms energy: -143.751649 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -49.689 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -571.358764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.358764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.418580 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.002 local terms energy: -154.554175 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -502.795885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.795885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.867021 (E_RNA) where: Base-Base interactions energy: -385.131 where: short stacking energy: -136.106 Base-Backbone interact. energy: 1.906 local terms energy: -123.641548 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -496.113518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.113518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.127848 (E_RNA) where: Base-Base interactions energy: -354.167 where: short stacking energy: -128.803 Base-Backbone interact. energy: 0.687 local terms energy: -146.647914 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -476.823304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.823304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.068129 (E_RNA) where: Base-Base interactions energy: -356.161 where: short stacking energy: -131.142 Base-Backbone interact. energy: 0.741 local terms energy: -122.648032 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -408.379069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.379069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.943769 (E_RNA) where: Base-Base interactions energy: -307.599 where: short stacking energy: -111.944 Base-Backbone interact. energy: 3.221 local terms energy: -112.693075 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -603.202713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.213231 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.163 local terms energy: -165.445000 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -49.315 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: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -595.888445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.046963 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.004 local terms energy: -155.241958 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -598.539368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985438 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.002 local terms energy: -159.259822 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -585.226466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.908857 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.002 local terms energy: -158.686824 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.338 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -586.613797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.613797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919216 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.000 local terms energy: -160.995083 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -562.612558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.612558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.880520 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.005 local terms energy: -145.656165 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -515.582171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.582171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.486707 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -136.511 Base-Backbone interact. energy: 0.999 local terms energy: -135.890037 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -500.631249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.631249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.776643 (E_RNA) where: Base-Base interactions energy: -366.709 where: short stacking energy: -135.870 Base-Backbone interact. energy: 0.538 local terms energy: -135.606223 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -497.824815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.824815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039034 (E_RNA) where: Base-Base interactions energy: -379.902 where: short stacking energy: -137.604 Base-Backbone interact. energy: 4.265 local terms energy: -123.402309 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -424.739535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.739535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.556095 (E_RNA) where: Base-Base interactions energy: -316.445 where: short stacking energy: -104.681 Base-Backbone interact. energy: -0.453 local terms energy: -111.658384 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -607.372392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.372392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.807555 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.173 local terms energy: -169.367917 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -52.215 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: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -597.002820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.002820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.480766 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.042 local terms energy: -169.281875 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -590.274652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.694940 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.002 local terms energy: -163.884305 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.574 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -589.887539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.887539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.183965 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.003 local terms energy: -167.392049 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -576.992473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383368 (E_RNA) where: Base-Base interactions energy: -419.927 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.002 local terms energy: -157.454688 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -563.791562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.791562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.410501 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.001 local terms energy: -149.245551 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -48.841 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -505.323215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.323215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.012638 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -138.463 Base-Backbone interact. energy: 0.389 local terms energy: -134.687462 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -500.316058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.316058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.801401 (E_RNA) where: Base-Base interactions energy: -373.617 where: short stacking energy: -129.075 Base-Backbone interact. energy: -0.434 local terms energy: -129.994188 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -456.508691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.508691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.885453 (E_RNA) where: Base-Base interactions energy: -340.931 where: short stacking energy: -110.800 Base-Backbone interact. energy: -0.171 local terms energy: -117.480630 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -474.676936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.676936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.046323 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -131.014 Base-Backbone interact. energy: 6.431 local terms energy: -130.827684 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 5.369 (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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -610.957371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.957371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.262641 (E_RNA) where: Base-Base interactions energy: -444.394 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.001 local terms energy: -166.867967 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.166 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: 239 Temperature: 0.950000 Total energy: -594.775589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.775589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.200066 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.002 local terms energy: -164.819557 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.359 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: 239 Temperature: 1.000000 Total energy: -597.388292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.756348 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.002 local terms energy: -164.484307 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.922 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: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -580.960195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213584 (E_RNA) where: Base-Base interactions energy: -432.926 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.615 local terms energy: -147.671818 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -581.312740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.401798 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.122 local terms energy: -149.485089 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -51.473 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -578.794398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.794398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.240064 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.000 local terms energy: -162.098009 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -512.017771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.017771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.772648 (E_RNA) where: Base-Base interactions energy: -368.593 where: short stacking energy: -132.045 Base-Backbone interact. energy: -0.667 local terms energy: -146.513125 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -456.314642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.314642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.263985 (E_RNA) where: Base-Base interactions energy: -336.919 where: short stacking energy: -124.208 Base-Backbone interact. energy: -0.473 local terms energy: -124.902923 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -492.070697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.070697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.035439 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -137.032 Base-Backbone interact. energy: 3.852 local terms energy: -119.400146 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -475.593841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.593841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.356184 (E_RNA) where: Base-Base interactions energy: -357.639 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.560 local terms energy: -119.157563 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. 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: -593.192845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.192845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632863 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.002 local terms energy: -158.453448 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.288785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341380 (E_RNA) where: Base-Base interactions energy: -440.316 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.219 local terms energy: -159.806546 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -591.033468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.033468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045443 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.001 local terms energy: -157.664623 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -590.821795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320118 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.006 local terms energy: -160.127386 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.848 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -572.232171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.232171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584789 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.001 local terms energy: -147.701427 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -573.843343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.843343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.041071 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.618 local terms energy: -147.877391 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.639 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: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -522.480705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.480705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.701820 (E_RNA) where: Base-Base interactions energy: -385.658 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.437 local terms energy: -137.607421 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -457.320919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.320919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.470054 (E_RNA) where: Base-Base interactions energy: -339.378 where: short stacking energy: -126.664 Base-Backbone interact. energy: 3.644 local terms energy: -127.736334 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -482.836458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.836458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.895746 (E_RNA) where: Base-Base interactions energy: -362.360 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.365 local terms energy: -124.171091 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -483.353093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.353093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.942347 (E_RNA) where: Base-Base interactions energy: -360.775 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.279 local terms energy: -124.889091 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -38.318 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -614.244083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.244083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.580925 (E_RNA) where: Base-Base interactions energy: -448.079 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.042 local terms energy: -166.460649 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -50.156 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: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -604.645850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.645850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.776172 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.002 local terms energy: -174.859863 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -598.813926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.813926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.477717 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.035 local terms energy: -160.742023 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -588.402201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.402201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833980 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.001 local terms energy: -159.876713 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -585.199091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.199091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.454304 (E_RNA) where: Base-Base interactions energy: -431.585 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.238 local terms energy: -153.630849 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.804 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -537.966225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.966225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.643379 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -149.650 Base-Backbone interact. energy: -1.060 local terms energy: -131.534763 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -568.936232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.433563 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.576 local terms energy: -153.751464 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -499.765833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.765833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.692336 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.877 local terms energy: -130.991125 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -37.048 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -446.468426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.468426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.686962 (E_RNA) where: Base-Base interactions energy: -328.837 where: short stacking energy: -127.027 Base-Backbone interact. energy: 0.528 local terms energy: -121.377942 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -495.572214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.572214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.613213 (E_RNA) where: Base-Base interactions energy: -371.905 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.181 local terms energy: -128.527597 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -605.739433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.739433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.110334 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.575 local terms energy: -166.189839 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -598.411072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.411072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.765261 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.000 local terms energy: -161.682934 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -579.658250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.658250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899389 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.001 local terms energy: -154.528574 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.067 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: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -580.677446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.677446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.046331 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.001 local terms energy: -156.743175 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -577.154741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.697706 (E_RNA) where: Base-Base interactions energy: -424.172 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.005 local terms energy: -153.520208 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -537.221070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.221070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.748071 (E_RNA) where: Base-Base interactions energy: -400.644 where: short stacking energy: -144.488 Base-Backbone interact. energy: 1.946 local terms energy: -141.050029 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -555.677389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.677389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.561677 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.001 local terms energy: -140.490290 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -501.551081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.551081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.589453 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.384 local terms energy: -126.233731 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -508.089725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.089725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909490 (E_RNA) where: Base-Base interactions energy: -382.838 where: short stacking energy: -137.026 Base-Backbone interact. energy: 0.546 local terms energy: -126.617786 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -435.604878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.604878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.488779 (E_RNA) where: Base-Base interactions energy: -318.529 where: short stacking energy: -117.282 Base-Backbone interact. energy: 0.688 local terms energy: -122.647022 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -603.874669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.220712 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.003 local terms energy: -174.796279 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -588.908826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.174469 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.000 local terms energy: -153.426816 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -593.325569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.325569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650674 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.001 local terms energy: -159.277961 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -579.845840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.845840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.378626 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.239 local terms energy: -149.366989 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -583.686576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.686576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.078511 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.007 local terms energy: -158.199652 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -558.050288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.050288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.470584 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.001 local terms energy: -153.843380 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -510.019735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.019735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.008925 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -142.767 Base-Backbone interact. energy: 1.281 local terms energy: -132.453708 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -492.597127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.597127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.993371 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -141.969 Base-Backbone interact. energy: -0.006 local terms energy: -105.519865 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -484.778387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.778387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.385540 (E_RNA) where: Base-Base interactions energy: -361.967 where: short stacking energy: -124.694 Base-Backbone interact. energy: 0.841 local terms energy: -125.259428 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 1.607 (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: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -451.976815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.976815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.036492 (E_RNA) where: Base-Base interactions energy: -355.439 where: short stacking energy: -128.647 Base-Backbone interact. energy: 3.286 local terms energy: -104.424919 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -604.029386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.175884 (E_RNA) where: Base-Base interactions energy: -444.516 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.001 local terms energy: -159.659289 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -599.275472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.275472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075461 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.001 local terms energy: -155.298205 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.685 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: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -593.756742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.857259 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.002 local terms energy: -160.366279 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -588.061649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.331081 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.000 local terms energy: -163.002530 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -565.190370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.190370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.707269 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.006 local terms energy: -151.078373 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -582.114954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412081 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.001 local terms energy: -145.421863 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -49.707 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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -506.660093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.660093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.985091 (E_RNA) where: Base-Base interactions energy: -378.754 where: short stacking energy: -142.234 Base-Backbone interact. energy: 2.389 local terms energy: -132.877994 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -507.274768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.274768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.065416 (E_RNA) where: Base-Base interactions energy: -379.685 where: short stacking energy: -141.666 Base-Backbone interact. energy: 0.150 local terms energy: -131.530283 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -509.756835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.756835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.852552 (E_RNA) where: Base-Base interactions energy: -374.900 where: short stacking energy: -131.125 Base-Backbone interact. energy: 2.930 local terms energy: -138.882340 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -459.321274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.321274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.788378 (E_RNA) where: Base-Base interactions energy: -346.562 where: short stacking energy: -129.843 Base-Backbone interact. energy: -0.555 local terms energy: -117.671965 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -603.376544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.457140 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.003 local terms energy: -165.846949 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -602.336415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.336415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.467070 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.000 local terms energy: -169.042675 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -593.935144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259679 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.000 local terms energy: -162.712145 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -587.119035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.932041 (E_RNA) where: Base-Base interactions energy: -425.907 where: short stacking energy: -167.196 Base-Backbone interact. energy: 0.493 local terms energy: -162.518267 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -51.224 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: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -558.642327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.642327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.075852 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -160.567 Base-Backbone interact. energy: 0.121 local terms energy: -142.644026 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -562.544426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164216 (E_RNA) where: Base-Base interactions energy: -408.309 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.160 local terms energy: -154.695084 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -46.164 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: 245 Temperature: 1.200000 Total energy: -512.509415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.509415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.715099 (E_RNA) where: Base-Base interactions energy: -373.321 where: short stacking energy: -134.267 Base-Backbone interact. energy: 0.340 local terms energy: -140.733835 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -511.891297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.891297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.303243 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -137.617 Base-Backbone interact. energy: 0.165 local terms energy: -136.825428 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -510.333421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.333421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.807923 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -129.293 Base-Backbone interact. energy: -0.555 local terms energy: -142.347076 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 2.475 (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: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -446.226073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.226073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.552623 (E_RNA) where: Base-Base interactions energy: -342.780 where: short stacking energy: -127.874 Base-Backbone interact. energy: 0.932 local terms energy: -107.704318 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -610.928262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.928262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.346355 (E_RNA) where: Base-Base interactions energy: -443.557 where: short stacking energy: -176.795 Base-Backbone interact. energy: -0.001 local terms energy: -167.789178 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.530 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -603.045972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.045972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.824869 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.239 local terms energy: -162.005620 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -48.696 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: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -596.249834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.249834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466789 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.001 local terms energy: -162.577918 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.973 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -580.034043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.489328 (E_RNA) where: Base-Base interactions energy: -425.232 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.000 local terms energy: -155.257005 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -577.736183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.736183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405084 (E_RNA) where: Base-Base interactions energy: -420.053 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.575 local terms energy: -157.777094 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -556.563429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.771260 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -146.478 Base-Backbone interact. energy: -0.122 local terms energy: -144.132633 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -509.855134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.855134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.273332 (E_RNA) where: Base-Base interactions energy: -373.410 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.181 local terms energy: -137.681510 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 1.418 (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: 246 Temperature: 1.250000 Total energy: -493.058029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.058029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.997596 (E_RNA) where: Base-Base interactions energy: -366.979 where: short stacking energy: -130.418 Base-Backbone interact. energy: -1.090 local terms energy: -126.928168 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -505.664947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.664947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.691924 (E_RNA) where: Base-Base interactions energy: -376.796 where: short stacking energy: -140.764 Base-Backbone interact. energy: -1.515 local terms energy: -128.750030 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -491.585436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.585436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.174751 (E_RNA) where: Base-Base interactions energy: -372.956 where: short stacking energy: -128.075 Base-Backbone interact. energy: 0.037 local terms energy: -119.255728 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -35.543 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: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -609.115557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.115557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.464588 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.156 local terms energy: -168.897047 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -50.293 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: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -597.229708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398020 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.591 local terms energy: -160.692785 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.136051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.136051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.780917 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.157 local terms energy: -166.256221 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -586.702500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.220128 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.053 local terms energy: -156.296166 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.766 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -585.284378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.284378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367126 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.041 local terms energy: -155.974201 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -561.959406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.734640 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.016 local terms energy: -149.514928 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -47.504 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -507.390062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.390062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.959762 (E_RNA) where: Base-Base interactions energy: -372.593 where: short stacking energy: -133.579 Base-Backbone interact. energy: -0.959 local terms energy: -134.407085 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -36.752 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -506.399799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.399799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.172949 (E_RNA) where: Base-Base interactions energy: -387.560 where: short stacking energy: -137.446 Base-Backbone interact. energy: 0.280 local terms energy: -119.893001 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -503.402130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.402130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.508672 (E_RNA) where: Base-Base interactions energy: -373.666 where: short stacking energy: -138.133 Base-Backbone interact. energy: -0.781 local terms energy: -132.585687 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -476.820335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.820335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.121928 (E_RNA) where: Base-Base interactions energy: -360.694 where: short stacking energy: -133.879 Base-Backbone interact. energy: -1.421 local terms energy: -116.006777 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -601.727508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.727508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.083586 (E_RNA) where: Base-Base interactions energy: -442.564 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.000 local terms energy: -159.518692 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -598.223564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.449660 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.001 local terms energy: -159.108822 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.045 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: 248 Temperature: 1.000000 Total energy: -586.428441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.950987 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.002 local terms energy: -153.622671 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.920 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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -593.888718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.133505 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.052 local terms energy: -155.933896 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -583.304491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460822 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.000 local terms energy: -157.571302 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.919 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -572.609660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.609660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019054 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.003 local terms energy: -149.248219 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -51.981 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -502.259921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.259921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.018736 (E_RNA) where: Base-Base interactions energy: -369.393 where: short stacking energy: -128.176 Base-Backbone interact. energy: 1.487 local terms energy: -138.112505 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -510.811807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.811807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.759816 (E_RNA) where: Base-Base interactions energy: -385.294 where: short stacking energy: -131.515 Base-Backbone interact. energy: -1.456 local terms energy: -125.009702 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -37.718 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: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -508.769504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.769504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.961944 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -143.060 Base-Backbone interact. energy: 0.507 local terms energy: -130.363520 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -466.576030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.576030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.787843 (E_RNA) where: Base-Base interactions energy: -345.584 where: short stacking energy: -123.194 Base-Backbone interact. energy: 5.953 local terms energy: -130.156765 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.311713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.311713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441090 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -175.691 Base-Backbone interact. energy: -0.041 local terms energy: -164.844280 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -598.093170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.093170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.702093 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.123 local terms energy: -172.749014 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.693 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -593.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315148 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.001 local terms energy: -156.961650 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -584.132868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.132868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375944 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.001 local terms energy: -151.526108 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.595 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -584.948752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654345 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.041 local terms energy: -163.784989 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.973 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: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -575.005025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.689569 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.005 local terms energy: -153.950908 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -510.593419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.593419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.206287 (E_RNA) where: Base-Base interactions energy: -372.191 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.155 local terms energy: -142.860194 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -495.352207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.352207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.877711 (E_RNA) where: Base-Base interactions energy: -366.129 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.259 local terms energy: -129.489377 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -503.106824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.106824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.413726 (E_RNA) where: Base-Base interactions energy: -381.754 where: short stacking energy: -140.170 Base-Backbone interact. energy: 0.419 local terms energy: -123.078994 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -37.457 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: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -473.982475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.982475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.055840 (E_RNA) where: Base-Base interactions energy: -359.658 where: short stacking energy: -127.112 Base-Backbone interact. energy: 1.485 local terms energy: -121.882803 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -592.543508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.775784 (E_RNA) where: Base-Base interactions energy: -434.176 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.013 local terms energy: -158.586827 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -594.824778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.824778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.225337 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.001 local terms energy: -158.486562 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -49.868 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: 250 Temperature: 1.000000 Total energy: -600.413457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.696772 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.009 local terms energy: -162.748926 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.471 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: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -595.210555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.267149 (E_RNA) where: Base-Base interactions energy: -434.923 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.281 local terms energy: -161.063397 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -571.435834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.435834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222393 (E_RNA) where: Base-Base interactions energy: -426.662 where: short stacking energy: -165.915 Base-Backbone interact. energy: 0.842 local terms energy: -146.515966 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -575.823027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021664 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.137 local terms energy: -141.621966 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -508.968561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.968561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.038192 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -136.710 Base-Backbone interact. energy: -0.696 local terms energy: -138.309178 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -497.967423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.884783 (E_RNA) where: Base-Base interactions energy: -367.226 where: short stacking energy: -134.241 Base-Backbone interact. energy: 3.332 local terms energy: -135.990939 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -483.539976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.539976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.433590 (E_RNA) where: Base-Base interactions energy: -371.900 where: short stacking energy: -127.657 Base-Backbone interact. energy: 1.110 local terms energy: -122.643658 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -479.235273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.235273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.424413 (E_RNA) where: Base-Base interactions energy: -355.472 where: short stacking energy: -128.447 Base-Backbone interact. energy: 1.025 local terms energy: -127.977823 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.088600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.088600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.687555 (E_RNA) where: Base-Base interactions energy: -433.552 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.159 local terms energy: -171.976515 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.921 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: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -582.620669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.620669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042936 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.122 local terms energy: -157.759512 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -597.790723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.790723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884838 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.000 local terms energy: -168.422306 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.955 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: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -579.103415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170936 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.006 local terms energy: -151.156240 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.314 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: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -579.588957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.588957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.357073 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.224 local terms energy: -164.031004 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -569.816010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323176 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.088 local terms energy: -138.494632 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -509.422937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.422937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758152 (E_RNA) where: Base-Base interactions energy: -382.356 where: short stacking energy: -148.043 Base-Backbone interact. energy: 7.562 local terms energy: -136.964646 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -500.714178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.714178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.619669 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -140.041 Base-Backbone interact. energy: -0.736 local terms energy: -118.895100 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -493.636133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.636133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.217014 (E_RNA) where: Base-Base interactions energy: -379.864 where: short stacking energy: -133.081 Base-Backbone interact. energy: 8.787 local terms energy: -125.139300 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -454.989901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.989901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.133320 (E_RNA) where: Base-Base interactions energy: -335.259 where: short stacking energy: -119.630 Base-Backbone interact. energy: -1.357 local terms energy: -127.517438 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -604.860223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.860223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.125324 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.000 local terms energy: -163.884237 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.391 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: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -601.689231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.689231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.897252 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.041 local terms energy: -159.341137 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -51.651 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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -591.540311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.540311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233132 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -167.635 Base-Backbone interact. energy: 0.973 local terms energy: -162.422753 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.012 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -573.120474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.426234 (E_RNA) where: Base-Base interactions energy: -421.950 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.214 local terms energy: -151.381483 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -576.585794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.395207 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.785 local terms energy: -158.458963 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -48.455 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -588.864862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.983932 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.211 local terms energy: -155.294473 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -501.923633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.923633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.668257 (E_RNA) where: Base-Base interactions energy: -375.246 where: short stacking energy: -137.546 Base-Backbone interact. energy: 2.945 local terms energy: -134.133388 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -497.879858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.879858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.509223 (E_RNA) where: Base-Base interactions energy: -371.256 where: short stacking energy: -133.678 Base-Backbone interact. energy: 3.386 local terms energy: -131.639074 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -491.564364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.564364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.256525 (E_RNA) where: Base-Base interactions energy: -376.593 where: short stacking energy: -137.091 Base-Backbone interact. energy: 1.877 local terms energy: -119.540357 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -464.063106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.063106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.803526 (E_RNA) where: Base-Base interactions energy: -348.435 where: short stacking energy: -123.984 Base-Backbone interact. energy: -0.349 local terms energy: -120.019167 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -603.881544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.948969 (E_RNA) where: Base-Base interactions energy: -440.706 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.001 local terms energy: -163.242388 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.043 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: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -598.413537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.477424 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.002 local terms energy: -158.833378 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -595.584697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721374 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.001 local terms energy: -157.796927 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -590.407410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.407410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705866 (E_RNA) where: Base-Base interactions energy: -441.806 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.001 local terms energy: -148.898684 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -573.244387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673024 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.020 local terms energy: -153.149007 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -570.598084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.598084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.157927 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.239 local terms energy: -148.286144 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -48.548 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -518.226373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.226373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.980277 (E_RNA) where: Base-Base interactions energy: -389.024 where: short stacking energy: -140.011 Base-Backbone interact. energy: 0.963 local terms energy: -132.919466 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 2.754 (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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -504.656717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.656717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.087045 (E_RNA) where: Base-Base interactions energy: -375.213 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.263 local terms energy: -132.611684 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -510.925398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.925398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.916330 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -144.244 Base-Backbone interact. energy: 0.254 local terms energy: -119.997150 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -39.152 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -490.039559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.039559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.109470 (E_RNA) where: Base-Base interactions energy: -355.913 where: short stacking energy: -132.117 Base-Backbone interact. energy: 0.606 local terms energy: -137.802145 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -599.979643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269199 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.575 local terms energy: -161.900807 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -605.207429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.207429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.308773 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.176 local terms energy: -164.857833 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -51.306 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -594.633637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.691607 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.239 local terms energy: -163.228811 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -591.013643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.013643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.606302 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.001 local terms energy: -155.082795 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -571.520345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.520345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118330 (E_RNA) where: Base-Base interactions energy: -414.447 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.004 local terms energy: -157.667214 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.558 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -571.728803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.728803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846217 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.001 local terms energy: -152.054438 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -509.989667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.989667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.576782 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.583 local terms energy: -131.481651 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -522.619298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.619298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.123990 (E_RNA) where: Base-Base interactions energy: -396.753 where: short stacking energy: -139.975 Base-Backbone interact. energy: 0.693 local terms energy: -127.104357 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -499.765956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.765956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.721459 (E_RNA) where: Base-Base interactions energy: -385.590 where: short stacking energy: -143.616 Base-Backbone interact. energy: 1.198 local terms energy: -116.329242 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -41.140 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -491.938538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.938538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.924674 (E_RNA) where: Base-Base interactions energy: -367.888 where: short stacking energy: -133.364 Base-Backbone interact. energy: 0.597 local terms energy: -125.633690 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -607.210500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.210500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424306 (E_RNA) where: Base-Base interactions energy: -444.826 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.001 local terms energy: -162.596770 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -51.628 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -596.504407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824202 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.001 local terms energy: -160.988593 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.330 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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -598.142369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.142369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292623 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.001 local terms energy: -163.545280 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -578.241607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.241607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.804418 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.004 local terms energy: -154.857018 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -581.036371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.313137 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.001 local terms energy: -154.472467 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.425 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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -562.664703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.664703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.060065 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.002 local terms energy: -147.127160 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -510.806183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.806183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.155801 (E_RNA) where: Base-Base interactions energy: -387.495 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.521 local terms energy: -126.139577 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -501.128749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.128749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.695005 (E_RNA) where: Base-Base interactions energy: -373.699 where: short stacking energy: -137.451 Base-Backbone interact. energy: 1.673 local terms energy: -129.668907 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -488.436254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.436254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.021174 (E_RNA) where: Base-Base interactions energy: -356.396 where: short stacking energy: -122.136 Base-Backbone interact. energy: -0.796 local terms energy: -133.082480 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -460.234717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.234717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.260008 (E_RNA) where: Base-Base interactions energy: -343.751 where: short stacking energy: -126.385 Base-Backbone interact. energy: -0.972 local terms energy: -122.536898 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -602.479195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.479195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.482666 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.001 local terms energy: -161.195804 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -599.350622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.350622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603146 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.001 local terms energy: -166.846550 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -586.859437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.859437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627574 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.047 local terms energy: -154.061546 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -586.362471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.362471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.431630 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.000 local terms energy: -155.852312 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -50.240 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -575.562530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.562530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.806126 (E_RNA) where: Base-Base interactions energy: -427.143 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.007 local terms energy: -148.656297 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -577.963867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.963867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.102414 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.044 local terms energy: -142.071914 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -521.326892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.326892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.732614 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -143.518 Base-Backbone interact. energy: 3.094 local terms energy: -127.607843 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -509.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.018123 (E_RNA) where: Base-Base interactions energy: -386.098 where: short stacking energy: -142.416 Base-Backbone interact. energy: 0.970 local terms energy: -126.889685 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -470.441496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.441496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.072769 (E_RNA) where: Base-Base interactions energy: -342.381 where: short stacking energy: -121.345 Base-Backbone interact. energy: -1.319 local terms energy: -133.373281 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -478.991463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.991463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.456428 (E_RNA) where: Base-Base interactions energy: -348.047 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.467 local terms energy: -133.066635 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -598.866654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.360696 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.041 local terms energy: -161.869276 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -49.205 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -593.581993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.581993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.079580 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.162 local terms energy: -162.670687 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -48.566 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: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -585.084758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.084758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.157298 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.176 local terms energy: -158.884560 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -48.845 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: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -600.224350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.224350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.590036 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.002 local terms energy: -163.172279 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -585.081872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631596 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.005 local terms energy: -162.047127 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -577.514291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.676083 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.251 local terms energy: -159.292633 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -531.086901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.086901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.278032 (E_RNA) where: Base-Base interactions energy: -396.304 where: short stacking energy: -144.661 Base-Backbone interact. energy: 0.139 local terms energy: -136.112182 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -509.998541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.998541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.741368 (E_RNA) where: Base-Base interactions energy: -378.802 where: short stacking energy: -142.376 Base-Backbone interact. energy: -0.411 local terms energy: -138.527782 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -483.787166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.787166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103804 (E_RNA) where: Base-Base interactions energy: -356.064 where: short stacking energy: -119.987 Base-Backbone interact. energy: -0.156 local terms energy: -130.883320 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -494.907500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.907500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.907196 (E_RNA) where: Base-Base interactions energy: -376.246 where: short stacking energy: -130.556 Base-Backbone interact. energy: -0.436 local terms energy: -120.225530 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 2.000 (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: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -607.361118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.361118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.478884 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.240 local terms energy: -169.961644 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -51.101 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -604.080045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.080045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.132220 (E_RNA) where: Base-Base interactions energy: -439.503 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.215 local terms energy: -164.413930 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.562134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.562134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760163 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.165 local terms energy: -160.621192 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -580.759664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028133 (E_RNA) where: Base-Base interactions energy: -423.740 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.000 local terms energy: -157.287919 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -51.463 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -583.857942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.857942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171023 (E_RNA) where: Base-Base interactions energy: -427.556 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.001 local terms energy: -156.614276 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -49.530 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: 258 Temperature: 1.150000 Total energy: -559.737107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.957350 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.123 local terms energy: -147.982609 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -45.887 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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -521.085806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.085806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373568 (E_RNA) where: Base-Base interactions energy: -383.486 where: short stacking energy: -149.630 Base-Backbone interact. energy: 4.115 local terms energy: -142.002585 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -41.593 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: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -494.708383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.708383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.696559 (E_RNA) where: Base-Base interactions energy: -364.850 where: short stacking energy: -134.821 Base-Backbone interact. energy: 0.505 local terms energy: -134.351738 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -495.020056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.020056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.567117 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -135.681 Base-Backbone interact. energy: 0.516 local terms energy: -125.515688 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -444.769507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.769507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.014416 (E_RNA) where: Base-Base interactions energy: -323.395 where: short stacking energy: -117.765 Base-Backbone interact. energy: -1.097 local terms energy: -123.521583 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -609.234233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.234233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.386770 (E_RNA) where: Base-Base interactions energy: -447.123 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.001 local terms energy: -162.262581 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -52.094 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -605.314586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.314586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.620694 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.315 local terms energy: -164.863052 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -597.770034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.770034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.983418 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.001 local terms energy: -159.008904 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -593.266769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596691 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.004 local terms energy: -166.370163 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -587.161538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274022 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.000 local terms energy: -156.661890 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -569.691874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.691874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.012639 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.001 local terms energy: -146.236068 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -523.062022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.062022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.455592 (E_RNA) where: Base-Base interactions energy: -397.014 where: short stacking energy: -141.315 Base-Backbone interact. energy: 5.569 local terms energy: -132.011389 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -510.104528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.104528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764692 (E_RNA) where: Base-Base interactions energy: -369.301 where: short stacking energy: -135.803 Base-Backbone interact. energy: 0.542 local terms energy: -145.005485 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -484.481770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.481770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.203591 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.150 local terms energy: -121.360630 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -471.005875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.005875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.108104 (E_RNA) where: Base-Base interactions energy: -368.931 where: short stacking energy: -133.029 Base-Backbone interact. energy: 1.810 local terms energy: -105.986523 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 2.102 (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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -605.047339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.047339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.412813 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.144 local terms energy: -161.848430 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -49.701 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -593.094179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.435592 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.284 local terms energy: -166.283217 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -589.899643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.236825 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.000 local terms energy: -162.198174 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -591.214979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.214979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364484 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.002 local terms energy: -157.184187 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -51.649 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -578.592144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.592144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.081121 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.857 local terms energy: -161.205708 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -571.174176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.174176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316149 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.048 local terms energy: -148.495618 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -512.850996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.850996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.863341 (E_RNA) where: Base-Base interactions energy: -385.132 where: short stacking energy: -140.221 Base-Backbone interact. energy: -2.274 local terms energy: -130.015883 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -518.252375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.252375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.358973 (E_RNA) where: Base-Base interactions energy: -385.062 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.542 local terms energy: -133.754198 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -486.401385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.401385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.530510 (E_RNA) where: Base-Base interactions energy: -358.829 where: short stacking energy: -132.442 Base-Backbone interact. energy: 0.118 local terms energy: -129.819158 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -483.202185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.202185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.803291 (E_RNA) where: Base-Base interactions energy: -360.361 where: short stacking energy: -130.654 Base-Backbone interact. energy: 3.323 local terms energy: -127.765134 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 1.601 (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: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -602.839177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.839177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.037997 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.280 local terms energy: -162.427374 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -595.959747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.959747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.355450 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.156 local terms energy: -164.373214 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.838 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -589.608945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007776 (E_RNA) where: Base-Base interactions energy: -431.606 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.003 local terms energy: -158.399431 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -51.374 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -580.219025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478321 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.102 local terms energy: -152.398536 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -581.760627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.760627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.044579 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.001 local terms energy: -155.663183 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -567.100533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.666623 (E_RNA) where: Base-Base interactions energy: -410.016 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.184 local terms energy: -158.466784 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -516.859396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.859396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196185 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -139.404 Base-Backbone interact. energy: 0.776 local terms energy: -142.961246 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -42.737 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -501.000314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.000314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.015905 (E_RNA) where: Base-Base interactions energy: -379.259 where: short stacking energy: -133.540 Base-Backbone interact. energy: 2.492 local terms energy: -125.249512 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -37.772 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: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -504.168815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.168815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.333648 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -133.150 Base-Backbone interact. energy: -1.175 local terms energy: -137.577081 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -487.331859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.331859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.370900 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -133.885 Base-Backbone interact. energy: 2.392 local terms energy: -116.296677 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 2.039 (S_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: 262 Temperature: 0.900000 Total energy: -595.960693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.960693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.081428 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.293 local terms energy: -157.968471 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -48.691 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -600.445135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669874 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.002 local terms energy: -162.122437 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -581.897306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.897306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.048216 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.043 local terms energy: -155.182880 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.072 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: 262 Temperature: 1.050000 Total energy: -577.975176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.975176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.668249 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.173 local terms energy: -152.654419 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -48.435 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -565.601379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.601379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.188262 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.115 local terms energy: -149.072171 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.881 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -579.159550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.159550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.471694 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.014 local terms energy: -157.936114 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -50.130 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: 262 Temperature: 1.200000 Total energy: -515.252572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.252572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.684820 (E_RNA) where: Base-Base interactions energy: -375.134 where: short stacking energy: -140.921 Base-Backbone interact. energy: 1.974 local terms energy: -144.524060 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -512.079482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.079482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.983877 (E_RNA) where: Base-Base interactions energy: -388.213 where: short stacking energy: -142.562 Base-Backbone interact. energy: -1.758 local terms energy: -124.012794 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -40.776 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -496.753998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.753998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.749873 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.419 local terms energy: -125.998844 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -497.997897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.997897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.000177 (E_RNA) where: Base-Base interactions energy: -369.688 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.545 local terms energy: -131.766823 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 4.002 (S_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: 263 Temperature: 0.900000 Total energy: -596.475638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.475638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875494 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.010 local terms energy: -157.011902 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -587.879499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.296535 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.017 local terms energy: -155.567037 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -595.543960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.899120 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -173.398 Base-Backbone interact. energy: -0.000 local terms energy: -155.223716 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -48.464 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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -582.968933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.968933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.535636 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.000 local terms energy: -157.329875 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -49.021 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: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -574.791492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.791492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699716 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.007 local terms energy: -153.512912 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -50.300 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: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -577.255609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.255609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.977296 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.071 local terms energy: -160.809138 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -524.368830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.368830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.078858 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.400 local terms energy: -141.342944 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -504.336010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.336010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.791407 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.613 local terms energy: -120.349914 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -37.391 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -496.474899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.474899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.432836 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -136.443 Base-Backbone interact. energy: -1.348 local terms energy: -126.949843 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 5.958 (S_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: 263 Temperature: 1.350000 Total energy: -503.885037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.885037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.812693 (E_RNA) where: Base-Base interactions energy: -373.709 where: short stacking energy: -140.506 Base-Backbone interact. energy: 0.243 local terms energy: -131.347507 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -36.423 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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -600.663632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.663632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218825 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.004 local terms energy: -165.787221 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -50.030 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -594.865940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038784 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.008 local terms energy: -157.779679 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -49.630 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -588.487615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.942157 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.238 local terms energy: -157.076921 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -581.791488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.107715 (E_RNA) where: Base-Base interactions energy: -425.845 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.003 local terms energy: -156.259228 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.646 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -574.844365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464284 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.037 local terms energy: -155.801469 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.916 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: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -572.160413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237885 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.002 local terms energy: -149.521300 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -509.158188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.158188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.233619 (E_RNA) where: Base-Base interactions energy: -364.062 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.597 local terms energy: -145.574059 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -40.251 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -507.791969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.791969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.309002 (E_RNA) where: Base-Base interactions energy: -381.188 where: short stacking energy: -137.672 Base-Backbone interact. energy: 0.179 local terms energy: -127.300194 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -499.967004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.967004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.014677 (E_RNA) where: Base-Base interactions energy: -364.784 where: short stacking energy: -135.133 Base-Backbone interact. energy: 1.483 local terms energy: -137.714318 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -38.497 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: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -492.674650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.674650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.006176 (E_RNA) where: Base-Base interactions energy: -370.003 where: short stacking energy: -134.328 Base-Backbone interact. energy: -1.110 local terms energy: -125.893416 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 4.332 (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: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -610.430417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.430417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.823736 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.001 local terms energy: -169.541394 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.341 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -602.665875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.877446 (E_RNA) where: Base-Base interactions energy: -436.706 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.217 local terms energy: -165.954417 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.913 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -585.929010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.929010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247557 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.632 local terms energy: -166.957989 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.489 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -588.403060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.403060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.663806 (E_RNA) where: Base-Base interactions energy: -438.157 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.004 local terms energy: -150.501940 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -575.756500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.851998 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.302 local terms energy: -146.107133 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -52.070 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: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -572.561632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.561632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.767095 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.000 local terms energy: -154.340241 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -49.748 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: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -511.312904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.312904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.810577 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -144.491 Base-Backbone interact. energy: 2.003 local terms energy: -118.276866 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -506.210197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.210197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.948356 (E_RNA) where: Base-Base interactions energy: -380.298 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.250 local terms energy: -126.400119 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -510.895664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.895664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.567338 (E_RNA) where: Base-Base interactions energy: -370.674 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.356 local terms energy: -141.537294 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -488.519746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.519746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.182022 (E_RNA) where: Base-Base interactions energy: -362.658 where: short stacking energy: -132.419 Base-Backbone interact. energy: 0.290 local terms energy: -131.814410 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -610.665950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.665950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.344754 (E_RNA) where: Base-Base interactions energy: -447.676 where: short stacking energy: -173.332 Base-Backbone interact. energy: -0.138 local terms energy: -163.530848 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -48.180 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -595.360174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.360174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.505077 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.001 local terms energy: -152.508282 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -50.514 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -585.027323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.301862 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.011 local terms energy: -154.407369 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -577.826161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.574566 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.159 local terms energy: -146.464818 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -47.591 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: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -576.130119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.271186 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.002 local terms energy: -152.234795 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.141 (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: 266 Temperature: 1.150000 Total energy: -568.866417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.866417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.399430 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.010 local terms energy: -150.775189 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -45.757 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: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -515.435779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.435779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.694207 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -135.554 Base-Backbone interact. energy: -0.325 local terms energy: -137.463807 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -485.557840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.557840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.754644 (E_RNA) where: Base-Base interactions energy: -355.254 where: short stacking energy: -128.224 Base-Backbone interact. energy: -1.035 local terms energy: -133.796392 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -487.348374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.348374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.923237 (E_RNA) where: Base-Base interactions energy: -367.569 where: short stacking energy: -133.112 Base-Backbone interact. energy: -0.248 local terms energy: -122.106112 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -476.557684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.557684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.224008 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -132.476 Base-Backbone interact. energy: 0.944 local terms energy: -114.917654 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -602.351242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.572815 (E_RNA) where: Base-Base interactions energy: -447.596 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.002 local terms energy: -154.975031 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -604.264934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.264934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.568769 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.002 local terms energy: -166.886357 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -584.890458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.890458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229500 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.000 local terms energy: -155.436731 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -584.233859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.233859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.733483 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.476 local terms energy: -150.741694 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -574.034305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.034305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.541108 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.156 local terms energy: -152.748916 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -564.025290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070280 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.024 local terms energy: -143.146544 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -519.983509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.983509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.373405 (E_RNA) where: Base-Base interactions energy: -389.693 where: short stacking energy: -141.866 Base-Backbone interact. energy: -0.942 local terms energy: -131.738412 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -500.862939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.862939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.419403 (E_RNA) where: Base-Base interactions energy: -384.631 where: short stacking energy: -142.123 Base-Backbone interact. energy: 0.048 local terms energy: -117.836136 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -503.463031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.463031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.487618 (E_RNA) where: Base-Base interactions energy: -384.475 where: short stacking energy: -143.347 Base-Backbone interact. energy: 0.173 local terms energy: -120.575753 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -472.354742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.354742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.616749 (E_RNA) where: Base-Base interactions energy: -352.990 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.522 local terms energy: -121.104841 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -601.699649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.699649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.072358 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.253 local terms energy: -166.983390 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.373 (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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -599.494536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.494536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.837300 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.003 local terms energy: -167.284854 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -50.822 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: 268 Temperature: 1.000000 Total energy: -595.179857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.179857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.558558 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.001 local terms energy: -160.723925 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -580.257635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.450524 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.049 local terms energy: -158.829520 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -571.901458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.901458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752065 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.018 local terms energy: -148.311561 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -52.176 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -575.919843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.919843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.090617 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.163 local terms energy: -151.852442 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -511.860610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.860610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602622 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -142.424 Base-Backbone interact. energy: 4.006 local terms energy: -114.638657 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -513.670882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.670882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.898023 (E_RNA) where: Base-Base interactions energy: -374.552 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.485 local terms energy: -139.860893 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -477.052832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.052832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.984471 (E_RNA) where: Base-Base interactions energy: -371.157 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.116 local terms energy: -108.529546 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -477.798329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.798329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.071354 (E_RNA) where: Base-Base interactions energy: -360.168 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.458 local terms energy: -118.580198 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -608.196675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.196675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.315905 (E_RNA) where: Base-Base interactions energy: -444.030 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.006 local terms energy: -164.279365 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -603.680521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.680521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.956298 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.000 local terms energy: -159.085508 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -600.082853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.306762 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.005 local terms energy: -163.879434 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -48.698 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: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -578.384965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855977 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.616 local terms energy: -160.013878 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -50.234 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -580.275662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333139 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.006 local terms energy: -146.176858 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -575.022176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.022176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326417 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.123 local terms energy: -149.326502 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -504.448705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.448705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.249595 (E_RNA) where: Base-Base interactions energy: -362.329 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.683 local terms energy: -145.237511 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -511.721113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.721113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.941298 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -127.242 Base-Backbone interact. energy: 0.065 local terms energy: -135.404731 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 3.220 (S_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: 269 Temperature: 1.300000 Total energy: -476.700132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.700132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.551350 (E_RNA) where: Base-Base interactions energy: -355.218 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.515 local terms energy: -127.977470 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -468.866403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.866403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.371423 (E_RNA) where: Base-Base interactions energy: -357.559 where: short stacking energy: -132.551 Base-Backbone interact. energy: -0.695 local terms energy: -114.116722 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -611.606831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.606831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.925518 (E_RNA) where: Base-Base interactions energy: -447.893 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.000 local terms energy: -164.032603 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.426 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -599.209787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.729878 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.000 local terms energy: -172.130103 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -598.117016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453772 (E_RNA) where: Base-Base interactions energy: -447.369 where: short stacking energy: -177.086 Base-Backbone interact. energy: -0.156 local terms energy: -150.928556 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -590.303934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.303934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.534583 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.005 local terms energy: -156.407122 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -48.493 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: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -582.769893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.964379 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.001 local terms energy: -151.629444 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.752 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: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -568.846285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.846285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322584 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.002 local terms energy: -146.474537 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -509.826949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.826949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.597020 (E_RNA) where: Base-Base interactions energy: -374.163 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.716 local terms energy: -137.717990 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -510.998181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.998181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.042940 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -143.810 Base-Backbone interact. energy: 0.435 local terms energy: -129.347794 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 1.045 (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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -479.170494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.170494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.811691 (E_RNA) where: Base-Base interactions energy: -351.967 where: short stacking energy: -127.283 Base-Backbone interact. energy: -1.205 local terms energy: -129.640175 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -486.801346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.801346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.337975 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.101 local terms energy: -120.280740 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -36.349 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: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -599.778150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.778150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.122192 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.002 local terms energy: -162.305374 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -596.851350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940136 (E_RNA) where: Base-Base interactions energy: -431.652 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.123 local terms energy: -165.165623 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -587.193159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.193159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233383 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.001 local terms energy: -159.153512 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.602 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -581.525273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742178 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.044 local terms energy: -156.879964 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -47.664 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -588.112586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.112586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463817 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.015 local terms energy: -158.891633 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.071 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -564.408914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.408914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763968 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.003 local terms energy: -146.206502 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -518.682710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.682710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.821984 (E_RNA) where: Base-Base interactions energy: -397.450 where: short stacking energy: -139.608 Base-Backbone interact. energy: 3.772 local terms energy: -125.143996 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -517.105189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.105189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.448342 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -142.387 Base-Backbone interact. energy: 0.283 local terms energy: -141.738318 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -485.893301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.879595 (E_RNA) where: Base-Base interactions energy: -366.069 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.229 local terms energy: -124.581668 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -466.280572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.271318 (E_RNA) where: Base-Base interactions energy: -345.820 where: short stacking energy: -129.933 Base-Backbone interact. energy: -0.657 local terms energy: -124.606205 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -602.289277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.699472 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.000 local terms energy: -161.258777 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.359 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: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -601.346969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.346969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.543596 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.003 local terms energy: -163.039874 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.275 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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -579.772359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.772359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.490070 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.008 local terms energy: -153.589267 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.782 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: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -575.620996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.388717 (E_RNA) where: Base-Base interactions energy: -433.568 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.003 local terms energy: -145.312113 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -570.848615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.848615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.142845 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.001 local terms energy: -146.177735 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -578.873199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.873199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746416 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.332 local terms energy: -150.688723 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -523.722742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.722742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.387658 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -143.179 Base-Backbone interact. energy: 0.237 local terms energy: -135.958315 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -515.896975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.896975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.339677 (E_RNA) where: Base-Base interactions energy: -386.992 where: short stacking energy: -136.102 Base-Backbone interact. energy: 0.198 local terms energy: -130.546198 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -505.333008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.333008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.663255 (E_RNA) where: Base-Base interactions energy: -372.462 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.138 local terms energy: -136.064156 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 3.330 (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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -469.589000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.589000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.406956 (E_RNA) where: Base-Base interactions energy: -357.080 where: short stacking energy: -123.148 Base-Backbone interact. energy: -0.628 local terms energy: -116.699037 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -602.383269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.383269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.552307 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.000 local terms energy: -159.395364 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -596.794778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.794778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.994038 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.043 local terms energy: -166.812714 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -591.555148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924607 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.001 local terms energy: -154.183694 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -588.969818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164777 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.043 local terms energy: -162.127500 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -578.182092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647956 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.122 local terms energy: -157.927168 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.922 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: 273 Temperature: 1.150000 Total energy: -573.997193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.997193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.202668 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.001 local terms energy: -150.189894 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -511.316844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.316844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.542849 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -139.502 Base-Backbone interact. energy: 1.569 local terms energy: -133.093421 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -502.855699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.855699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.709572 (E_RNA) where: Base-Base interactions energy: -382.779 where: short stacking energy: -132.508 Base-Backbone interact. energy: -1.137 local terms energy: -119.793587 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -510.593913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.593913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.876210 (E_RNA) where: Base-Base interactions energy: -372.081 where: short stacking energy: -139.097 Base-Backbone interact. energy: -0.864 local terms energy: -140.931908 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 3.282 (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: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -483.311231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.311231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.930651 (E_RNA) where: Base-Base interactions energy: -367.492 where: short stacking energy: -131.406 Base-Backbone interact. energy: -0.438 local terms energy: -117.000768 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -602.128463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.128463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291964 (E_RNA) where: Base-Base interactions energy: -436.782 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.000 local terms energy: -165.509628 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -601.192638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.192638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557809 (E_RNA) where: Base-Base interactions energy: -445.689 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.041 local terms energy: -155.827670 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -585.563066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.563066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.422020 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.278 local terms energy: -157.088817 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -51.901 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -568.732593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.732593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.266562 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.001 local terms energy: -149.427491 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -587.208746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.208746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490188 (E_RNA) where: Base-Base interactions energy: -434.738 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.004 local terms energy: -152.802091 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -571.779050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.779050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197109 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.003 local terms energy: -141.912083 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -508.951027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.951027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.701109 (E_RNA) where: Base-Base interactions energy: -384.114 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.373 local terms energy: -125.214161 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -509.262963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.262963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.306881 (E_RNA) where: Base-Base interactions energy: -371.334 where: short stacking energy: -131.984 Base-Backbone interact. energy: 1.894 local terms energy: -140.866801 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -38.627 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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -513.326485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.326485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.582247 (E_RNA) where: Base-Base interactions energy: -377.184 where: short stacking energy: -136.891 Base-Backbone interact. energy: -1.687 local terms energy: -135.711149 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 1.256 (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: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -491.792756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.792756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.634695 (E_RNA) where: Base-Base interactions energy: -356.182 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.494 local terms energy: -138.958162 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -603.373330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.373330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.539356 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.001 local terms energy: -163.480510 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -595.665315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959159 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.000 local terms energy: -168.804537 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -50.361 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -582.640469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.640469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254463 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.001 local terms energy: -160.377912 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.002 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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -579.640127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.640127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.851425 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.003 local terms energy: -149.445393 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -586.073328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.073328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.386920 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.005 local terms energy: -154.017393 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -557.462033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041969 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.043 local terms energy: -145.915020 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -509.745296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.745296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.676536 (E_RNA) where: Base-Base interactions energy: -381.410 where: short stacking energy: -136.258 Base-Backbone interact. energy: 0.520 local terms energy: -132.396436 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -508.889931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.889931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.678521 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -146.137 Base-Backbone interact. energy: 1.350 local terms energy: -132.246987 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 4.789 (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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -499.065588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.065588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.306153 (E_RNA) where: Base-Base interactions energy: -373.034 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.828 local terms energy: -131.443305 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -475.323881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.323881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.777758 (E_RNA) where: Base-Base interactions energy: -348.185 where: short stacking energy: -129.323 Base-Backbone interact. energy: -0.009 local terms energy: -131.583884 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -604.307299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.363165 (E_RNA) where: Base-Base interactions energy: -449.143 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.001 local terms energy: -155.219531 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.851 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -598.144631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.144631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.723628 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -171.298 Base-Backbone interact. energy: -0.002 local terms energy: -162.146034 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.164 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -577.386845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.386845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.894898 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.023 local terms energy: -150.739449 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -582.465244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.465244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690911 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.003 local terms energy: -155.639467 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -561.361917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.361917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.697932 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.000 local terms energy: -147.461937 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -577.392302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.553293 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.003 local terms energy: -149.213701 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -514.565452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.565452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.880100 (E_RNA) where: Base-Base interactions energy: -376.436 where: short stacking energy: -127.808 Base-Backbone interact. energy: -0.939 local terms energy: -137.504319 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -35.899 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -508.658626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.658626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756677 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.415 local terms energy: -125.738593 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -496.184202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.184202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.542467 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -142.985 Base-Backbone interact. energy: -0.902 local terms energy: -121.094300 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -480.432021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.432021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.386537 (E_RNA) where: Base-Base interactions energy: -371.053 where: short stacking energy: -131.915 Base-Backbone interact. energy: -1.013 local terms energy: -111.320598 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -601.231003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.231003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.613827 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.157 local terms energy: -164.225109 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.822 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: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -601.360482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.360482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710874 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.000 local terms energy: -170.202920 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -51.142 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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -582.712408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.287194 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.022 local terms energy: -153.935621 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -46.632 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -575.236997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.236997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181322 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.000 local terms energy: -165.751681 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -564.968487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.968487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.276809 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.002 local terms energy: -151.530685 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -577.637809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.637809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.867253 (E_RNA) where: Base-Base interactions energy: -415.587 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.000 local terms energy: -162.279740 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -513.246362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.246362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.610010 (E_RNA) where: Base-Base interactions energy: -382.057 where: short stacking energy: -138.178 Base-Backbone interact. energy: -0.343 local terms energy: -133.209169 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -507.944996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.944996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.686304 (E_RNA) where: Base-Base interactions energy: -373.074 where: short stacking energy: -129.498 Base-Backbone interact. energy: -0.882 local terms energy: -135.730863 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -494.163775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.163775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.536719 (E_RNA) where: Base-Base interactions energy: -363.240 where: short stacking energy: -136.365 Base-Backbone interact. energy: 0.541 local terms energy: -133.889572 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -478.476504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.476504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.875513 (E_RNA) where: Base-Base interactions energy: -351.891 where: short stacking energy: -132.466 Base-Backbone interact. energy: -1.072 local terms energy: -127.911849 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.278078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.278078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.650002 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.002 local terms energy: -163.838804 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -595.382648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.927975 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.002 local terms energy: -163.563641 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -51.726 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -590.477969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.477969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.571597 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.001 local terms energy: -161.241598 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.328 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: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -578.683442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.683442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.227575 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.531 local terms energy: -157.703060 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -583.001290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.001290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.845624 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.041 local terms energy: -159.895053 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -562.193152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.193152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.505089 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.005 local terms energy: -149.221702 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -48.138 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: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -522.896247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.896247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.476772 (E_RNA) where: Base-Base interactions energy: -391.670 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.349 local terms energy: -131.457257 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -511.534594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.534594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.248997 (E_RNA) where: Base-Base interactions energy: -385.838 where: short stacking energy: -141.532 Base-Backbone interact. energy: 5.159 local terms energy: -131.570417 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -41.045 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: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -478.494396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.494396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.262903 (E_RNA) where: Base-Base interactions energy: -357.232 where: short stacking energy: -133.854 Base-Backbone interact. energy: 0.523 local terms energy: -125.554469 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -493.578983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.578983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.141550 (E_RNA) where: Base-Base interactions energy: -364.551 where: short stacking energy: -134.378 Base-Backbone interact. energy: 0.012 local terms energy: -133.509596 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -609.388077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.388077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.894279 (E_RNA) where: Base-Base interactions energy: -447.399 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.000 local terms energy: -163.511325 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -603.625198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.625198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.805599 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.009 local terms energy: -166.779572 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -588.111500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.111500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.325674 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.000 local terms energy: -158.224376 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -584.262043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.317235 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.002 local terms energy: -151.331205 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -583.383137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.383137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649336 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.294 local terms energy: -147.414736 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -47.369 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: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -568.108819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.108819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.323266 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.294 local terms energy: -150.992235 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -48.857 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -506.630891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.630891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314424 (E_RNA) where: Base-Base interactions energy: -374.667 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.332 local terms energy: -134.315994 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -482.088906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.664897 (E_RNA) where: Base-Base interactions energy: -357.458 where: short stacking energy: -133.395 Base-Backbone interact. energy: 0.256 local terms energy: -129.462798 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -506.110318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.110318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.421194 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.971 local terms energy: -127.940533 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -475.827935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.827935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.123167 (E_RNA) where: Base-Base interactions energy: -378.083 where: short stacking energy: -135.267 Base-Backbone interact. energy: 1.911 local terms energy: -101.947182 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -603.032797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.032797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.286091 (E_RNA) where: Base-Base interactions energy: -447.528 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.173 local terms energy: -155.585309 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -51.670 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: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -593.894801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.894801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.209376 (E_RNA) where: Base-Base interactions energy: -435.560 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.002 local terms energy: -158.646479 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -586.680874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056269 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.003 local terms energy: -158.344474 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.375 (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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -579.405537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.405537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417979 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.052 local terms energy: -156.471827 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -574.305907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.103065 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.008 local terms energy: -158.064161 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -577.496099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.659490 (E_RNA) where: Base-Base interactions energy: -431.890 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.006 local terms energy: -145.763500 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -48.035 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: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -495.129869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.129869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.517597 (E_RNA) where: Base-Base interactions energy: -358.936 where: short stacking energy: -135.842 Base-Backbone interact. energy: 0.369 local terms energy: -141.951126 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -497.881607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.881607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.029331 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -135.561 Base-Backbone interact. energy: -0.033 local terms energy: -122.343665 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 1.148 (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: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -491.807379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.807379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.202248 (E_RNA) where: Base-Base interactions energy: -361.530 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.492 local terms energy: -132.810543 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -484.346803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.346803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.887554 (E_RNA) where: Base-Base interactions energy: -367.002 where: short stacking energy: -138.461 Base-Backbone interact. energy: 0.620 local terms energy: -121.295885 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -601.811115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.811115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156830 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.003 local terms energy: -159.735860 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -591.765254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017047 (E_RNA) where: Base-Base interactions energy: -433.773 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.122 local terms energy: -159.218850 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -584.779193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185002 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.581 local terms energy: -152.299466 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -590.680138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.680138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.793563 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.002 local terms energy: -154.416115 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -48.311 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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -570.950951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.950951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275994 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.156 local terms energy: -147.877077 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -48.691 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -569.496382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.496382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.896728 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.127 local terms energy: -151.952218 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -526.066976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.066976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.278030 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.747 local terms energy: -139.434184 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -502.759409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.759409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.219511 (E_RNA) where: Base-Base interactions energy: -367.659 where: short stacking energy: -139.153 Base-Backbone interact. energy: -0.330 local terms energy: -137.229874 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -462.405152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.405152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.899519 (E_RNA) where: Base-Base interactions energy: -340.353 where: short stacking energy: -123.514 Base-Backbone interact. energy: -0.232 local terms energy: -125.315020 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -490.191129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.191129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.996537 (E_RNA) where: Base-Base interactions energy: -373.468 where: short stacking energy: -140.067 Base-Backbone interact. energy: 1.142 local terms energy: -120.670459 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 2.805 (S_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: 282 Temperature: 0.900000 Total energy: -603.601111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.601111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981238 (E_RNA) where: Base-Base interactions energy: -441.863 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.001 local terms energy: -162.291307 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -599.749610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.749610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202530 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.001 local terms energy: -161.254265 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -48.044 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -597.204346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.204346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419547 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.574 local terms energy: -161.145049 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -595.925682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574649 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.004 local terms energy: -165.904929 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -47.535 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: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -583.104263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.104263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.378218 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.003 local terms energy: -159.628779 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -50.507 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: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -566.482653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.482653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.660059 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.005 local terms energy: -153.005057 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.517 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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -523.228023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.228023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.966495 (E_RNA) where: Base-Base interactions energy: -384.817 where: short stacking energy: -142.997 Base-Backbone interact. energy: 1.511 local terms energy: -140.660490 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -508.238106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.238106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.491721 (E_RNA) where: Base-Base interactions energy: -381.217 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.280 local terms energy: -130.450271 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -499.910696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.910696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.243112 (E_RNA) where: Base-Base interactions energy: -372.607 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.155 local terms energy: -129.805370 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -456.090670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.090670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.944516 (E_RNA) where: Base-Base interactions energy: -341.690 where: short stacking energy: -124.922 Base-Backbone interact. energy: 1.309 local terms energy: -121.563329 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 5.854 (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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -599.291776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518548 (E_RNA) where: Base-Base interactions energy: -441.709 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.002 local terms energy: -159.355597 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.385167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.385167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.464996 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.003 local terms energy: -160.243773 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.880 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: 283 Temperature: 1.000000 Total energy: -601.852491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.852491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.231258 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.000 local terms energy: -167.129199 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -584.105748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.330555 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.002 local terms energy: -153.201347 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -576.697174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.875595 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.123 local terms energy: -150.639997 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -554.418163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.418163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.874330 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.125 local terms energy: -148.113725 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -520.652693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.652693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.794311 (E_RNA) where: Base-Base interactions energy: -375.295 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.222 local terms energy: -146.276410 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -506.794874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.794874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.152538 (E_RNA) where: Base-Base interactions energy: -381.086 where: short stacking energy: -132.144 Base-Backbone interact. energy: 1.279 local terms energy: -129.086026 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -501.471637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.471637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.978774 (E_RNA) where: Base-Base interactions energy: -374.381 where: short stacking energy: -139.766 Base-Backbone interact. energy: -1.404 local terms energy: -128.843251 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -473.259142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.259142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.724009 (E_RNA) where: Base-Base interactions energy: -359.632 where: short stacking energy: -124.339 Base-Backbone interact. energy: 2.094 local terms energy: -119.185568 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -598.519584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.519584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663679 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.016 local terms energy: -162.079208 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -50.318 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -589.650293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.650293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.740892 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.006 local terms energy: -152.978751 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -581.578466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.788212 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.030 local terms energy: -153.076419 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -593.639041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.639041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.966715 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.001 local terms energy: -163.752359 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -52.164 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: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -571.139554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.255171 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.012 local terms energy: -147.386012 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -570.653591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.650873 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.002 local terms energy: -150.707657 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -50.155 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -507.564982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.564982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.898380 (E_RNA) where: Base-Base interactions energy: -386.918 where: short stacking energy: -145.720 Base-Backbone interact. energy: 1.152 local terms energy: -124.328950 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -503.995821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.995821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.742623 (E_RNA) where: Base-Base interactions energy: -372.989 where: short stacking energy: -141.457 Base-Backbone interact. energy: -1.017 local terms energy: -132.736655 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -490.005302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.483439 (E_RNA) where: Base-Base interactions energy: -363.914 where: short stacking energy: -129.148 Base-Backbone interact. energy: 3.233 local terms energy: -129.802367 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -489.583052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.583052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.359420 (E_RNA) where: Base-Base interactions energy: -376.526 where: short stacking energy: -134.741 Base-Backbone interact. energy: 1.420 local terms energy: -121.236549 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -600.910300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.910300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001481 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.045 local terms energy: -166.931425 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -586.213343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.213343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.262921 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.003 local terms energy: -151.222825 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.347 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -583.999904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.156774 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.001 local terms energy: -151.354617 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -581.803033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.803033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.076243 (E_RNA) where: Base-Base interactions energy: -436.607 where: short stacking energy: -168.731 Base-Backbone interact. energy: -0.001 local terms energy: -145.467785 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -50.723 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: 285 Temperature: 1.100000 Total energy: -567.776139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.776139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.146597 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.001 local terms energy: -148.800269 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -513.426845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.927971 (E_RNA) where: Base-Base interactions energy: -394.037 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.817 local terms energy: -119.467599 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -568.498030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.498030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965012 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.239 local terms energy: -156.350876 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.029 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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -496.394484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.394484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.346640 (E_RNA) where: Base-Base interactions energy: -361.030 where: short stacking energy: -137.913 Base-Backbone interact. energy: 0.255 local terms energy: -138.571519 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -37.496 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: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -467.839099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.839099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.042605 (E_RNA) where: Base-Base interactions energy: -351.067 where: short stacking energy: -132.022 Base-Backbone interact. energy: 0.525 local terms energy: -119.500236 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -456.810168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.810168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.817183 (E_RNA) where: Base-Base interactions energy: -341.211 where: short stacking energy: -116.400 Base-Backbone interact. energy: 0.452 local terms energy: -123.291705 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -606.188728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.568581 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.014 local terms energy: -159.603965 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -49.698 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -597.219127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.219127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.742197 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.001 local terms energy: -165.737673 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.871 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -581.230750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.230750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649904 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.002 local terms energy: -157.842215 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.342 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -588.699155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.699155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348156 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.007 local terms energy: -152.970094 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.416 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -526.551530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.551530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.877036 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -143.771 Base-Backbone interact. energy: 1.132 local terms energy: -135.939901 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -559.215825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.215825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.053807 (E_RNA) where: Base-Base interactions energy: -413.082 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.008 local terms energy: -146.963846 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -495.965125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.965125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.492685 (E_RNA) where: Base-Base interactions energy: -375.885 where: short stacking energy: -139.432 Base-Backbone interact. energy: -0.292 local terms energy: -123.315859 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -556.823144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.823144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541835 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.025 local terms energy: -148.372335 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -469.049829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.049829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.577578 (E_RNA) where: Base-Base interactions energy: -365.139 where: short stacking energy: -127.300 Base-Backbone interact. energy: 0.305 local terms energy: -106.743903 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -469.192803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.192803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.458192 (E_RNA) where: Base-Base interactions energy: -353.894 where: short stacking energy: -133.620 Base-Backbone interact. energy: -1.257 local terms energy: -117.306921 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -604.526639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.526639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.122051 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.001 local terms energy: -167.185336 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -52.107 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -590.436496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550698 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.003 local terms energy: -166.819807 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -53.476 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -592.802004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075850 (E_RNA) where: Base-Base interactions energy: -437.682 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.123 local terms energy: -155.736352 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -590.844641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.844641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280935 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.002 local terms energy: -157.841747 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -529.536499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.536499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.956001 (E_RNA) where: Base-Base interactions energy: -389.592 where: short stacking energy: -138.018 Base-Backbone interact. energy: -1.366 local terms energy: -140.067494 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -557.875045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.875045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.404095 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.239 local terms energy: -136.290478 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -516.578757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.578757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.632778 (E_RNA) where: Base-Base interactions energy: -386.124 where: short stacking energy: -145.487 Base-Backbone interact. energy: 1.467 local terms energy: -132.976161 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -38.269 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -562.668470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.668470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.068810 (E_RNA) where: Base-Base interactions energy: -414.237 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.000 local terms energy: -148.831613 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -465.967423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.967423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.777408 (E_RNA) where: Base-Base interactions energy: -341.560 where: short stacking energy: -131.926 Base-Backbone interact. energy: 1.109 local terms energy: -130.325761 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -473.769632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.769632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.733863 (E_RNA) where: Base-Base interactions energy: -354.323 where: short stacking energy: -129.373 Base-Backbone interact. energy: 0.425 local terms energy: -123.226446 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -609.019508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.019508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.157040 (E_RNA) where: Base-Base interactions energy: -446.262 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.001 local terms energy: -162.893235 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -593.649871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.649871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201356 (E_RNA) where: Base-Base interactions energy: -427.376 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.291 local terms energy: -166.533944 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -51.270 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -598.124811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.527330 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.001 local terms energy: -159.573573 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -51.537 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -588.270112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.469027 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.001 local terms energy: -164.356718 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -573.668165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.422301 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.122 local terms energy: -149.245955 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.326 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: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -513.162378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.162378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728852 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -134.194 Base-Backbone interact. energy: 0.205 local terms energy: -142.239079 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -569.885781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.885781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.050337 (E_RNA) where: Base-Base interactions energy: -407.136 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.001 local terms energy: -163.913803 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -489.370340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.370340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.492110 (E_RNA) where: Base-Base interactions energy: -355.055 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.343 local terms energy: -136.094330 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -443.250843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.250843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.278989 (E_RNA) where: Base-Base interactions energy: -327.078 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.062 local terms energy: -120.139140 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 4.028 (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: 288 Temperature: 1.350000 Total energy: -499.316107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.316107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.212308 (E_RNA) where: Base-Base interactions energy: -379.078 where: short stacking energy: -143.921 Base-Backbone interact. energy: 3.717 local terms energy: -124.851405 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -608.891136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.891136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.093507 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.000 local terms energy: -168.712085 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -605.457903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.457903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.638651 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.001 local terms energy: -165.310616 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -583.575180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.575180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.000913 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.002 local terms energy: -149.185313 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -46.940 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -590.761534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.761534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002214 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.003 local terms energy: -156.948875 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -578.315212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.315212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.340279 (E_RNA) where: Base-Base interactions energy: -422.397 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.002 local terms energy: -156.940807 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -569.908483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.908483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.602478 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.252 local terms energy: -146.535048 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -503.789866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.789866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.845202 (E_RNA) where: Base-Base interactions energy: -387.952 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.404 local terms energy: -121.303555 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -488.626356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.617774 (E_RNA) where: Base-Base interactions energy: -360.074 where: short stacking energy: -125.282 Base-Backbone interact. energy: 1.734 local terms energy: -132.685595 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -446.649199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.649199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.993303 (E_RNA) where: Base-Base interactions energy: -325.218 where: short stacking energy: -116.286 Base-Backbone interact. energy: -0.797 local terms energy: -123.978693 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 3.344 (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: 289 Temperature: 1.350000 Total energy: -505.034314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.034314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.717357 (E_RNA) where: Base-Base interactions energy: -365.493 where: short stacking energy: -131.759 Base-Backbone interact. energy: 1.268 local terms energy: -143.492352 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -604.192089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.192089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459001 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.289 local terms energy: -166.467366 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -50.332 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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -605.662791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.662791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.939030 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.006 local terms energy: -171.506116 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -593.090583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.090583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286767 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.279 local terms energy: -159.961844 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -580.807017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.807017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957018 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.034 local terms energy: -154.448750 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -583.845305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.089060 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.019 local terms energy: -161.169322 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -569.541902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.541902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805746 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.001 local terms energy: -142.268749 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -501.964366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.964366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.098662 (E_RNA) where: Base-Base interactions energy: -365.108 where: short stacking energy: -132.063 Base-Backbone interact. energy: -1.012 local terms energy: -136.978933 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -37.132 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -500.174730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.174730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.232540 (E_RNA) where: Base-Base interactions energy: -361.851 where: short stacking energy: -132.270 Base-Backbone interact. energy: -0.379 local terms energy: -139.002629 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -498.262986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.262986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.356276 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -130.692 Base-Backbone interact. energy: 0.478 local terms energy: -131.562578 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -37.069 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: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -481.405226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.405226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.524970 (E_RNA) where: Base-Base interactions energy: -363.035 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.262 local terms energy: -123.228456 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -608.901983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.901983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144569 (E_RNA) where: Base-Base interactions energy: -447.796 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.001 local terms energy: -161.346746 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -50.319 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: 291 Temperature: 0.950000 Total energy: -607.422037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.422037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.736923 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.043 local terms energy: -170.465543 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -597.551743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.551743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.847087 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.043 local terms energy: -170.918851 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -581.439401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.439401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999333 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.000 local terms energy: -159.951655 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -572.900756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376038 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.000 local terms energy: -160.517293 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.734 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: 291 Temperature: 1.150000 Total energy: -558.057579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.150220 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -160.995 Base-Backbone interact. energy: 1.237 local terms energy: -149.562240 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -512.961088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.961088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.944233 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -137.771 Base-Backbone interact. energy: -0.296 local terms energy: -130.041678 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.983 (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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -502.447227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.447227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.670537 (E_RNA) where: Base-Base interactions energy: -372.939 where: short stacking energy: -129.656 Base-Backbone interact. energy: 2.918 local terms energy: -136.649528 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -481.556833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.556833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.553576 (E_RNA) where: Base-Base interactions energy: -364.029 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.346 local terms energy: -120.348525 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -494.812178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.812178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.204039 (E_RNA) where: Base-Base interactions energy: -367.456 where: short stacking energy: -138.729 Base-Backbone interact. energy: 5.683 local terms energy: -133.431738 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -39.690 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: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -600.174355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.174355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820265 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -166.876319 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -51.563 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -594.855377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.855377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260091 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.122 local terms energy: -157.504168 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -585.289449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.289449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447930 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -172.161 Base-Backbone interact. energy: -0.001 local terms energy: -152.611505 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -48.741 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: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -578.465442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.465442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.062415 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.008 local terms energy: -162.738742 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.768 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: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -574.581572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.581572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.000133 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.001 local terms energy: -150.570904 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.212 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: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -560.784944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.784944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.249958 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.002 local terms energy: -140.243425 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -523.803399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.803399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.417164 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -138.728 Base-Backbone interact. energy: -0.076 local terms energy: -129.947265 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -39.825 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -509.321137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.321137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.083158 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -133.828 Base-Backbone interact. energy: -0.959 local terms energy: -131.106732 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -35.749 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: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -496.034070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.034070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.602077 (E_RNA) where: Base-Base interactions energy: -378.874 where: short stacking energy: -139.264 Base-Backbone interact. energy: 0.346 local terms energy: -121.074406 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 3.568 (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: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -484.773608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.773608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.069730 (E_RNA) where: Base-Base interactions energy: -365.914 where: short stacking energy: -127.963 Base-Backbone interact. energy: -0.148 local terms energy: -123.620065 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -601.852680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.852680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.971728 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.004 local terms energy: -159.369566 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -598.078373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.078373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.634478 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.001 local terms energy: -156.993065 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -46.941 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -598.242480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.242480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759920 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.289 local terms energy: -157.274889 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -582.084470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.084470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.643265 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.001 local terms energy: -148.553734 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -48.030 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -572.959806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.993141 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.001 local terms energy: -147.679776 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -580.789188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273296 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.001 local terms energy: -160.038164 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -52.401 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: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -510.037142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.037142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.587716 (E_RNA) where: Base-Base interactions energy: -373.615 where: short stacking energy: -141.910 Base-Backbone interact. energy: 0.653 local terms energy: -138.625658 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -508.622580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.622580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.723953 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.240 local terms energy: -139.313038 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -494.243698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.243698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.225805 (E_RNA) where: Base-Base interactions energy: -375.754 where: short stacking energy: -140.372 Base-Backbone interact. energy: 0.467 local terms energy: -122.938490 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -482.824835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.824835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266058 (E_RNA) where: Base-Base interactions energy: -360.391 where: short stacking energy: -129.856 Base-Backbone interact. energy: 2.473 local terms energy: -128.915435 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -607.237356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.237356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333201 (E_RNA) where: Base-Base interactions energy: -442.462 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.241 local terms energy: -164.630088 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -589.077790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608327 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.002 local terms energy: -159.793354 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -585.860954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993407 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.157 local terms energy: -148.782325 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -591.562740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.683085 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.003 local terms energy: -158.243311 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.864 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -579.117732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664215 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.008 local terms energy: -158.355300 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -569.192524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.192524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.904215 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.290 local terms energy: -148.308927 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -498.359413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.359413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.842578 (E_RNA) where: Base-Base interactions energy: -362.961 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.507 local terms energy: -139.374651 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -500.379989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.379989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.585694 (E_RNA) where: Base-Base interactions energy: -371.768 where: short stacking energy: -138.117 Base-Backbone interact. energy: -0.352 local terms energy: -129.465583 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -490.772779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.772779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.802512 (E_RNA) where: Base-Base interactions energy: -369.211 where: short stacking energy: -132.427 Base-Backbone interact. energy: -0.602 local terms energy: -124.632840 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -478.275395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.275395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.450439 (E_RNA) where: Base-Base interactions energy: -367.785 where: short stacking energy: -137.997 Base-Backbone interact. energy: 0.903 local terms energy: -114.568070 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -601.069565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.069565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433783 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.000 local terms energy: -168.562781 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -595.855938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.855938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039150 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.000 local terms energy: -165.106537 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -52.127 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -586.058746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.058746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.370438 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.042 local terms energy: -152.969436 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.312 (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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -585.206267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.206267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.330379 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.003 local terms energy: -162.684268 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -572.346675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.346675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660531 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.024 local terms energy: -142.562154 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -48.808 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -575.759617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268148 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.004 local terms energy: -152.391882 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.802 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -513.703222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.703222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.563478 (E_RNA) where: Base-Base interactions energy: -377.054 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.208 local terms energy: -138.036522 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -502.954723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.954723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.894381 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -137.633 Base-Backbone interact. energy: 1.857 local terms energy: -130.328382 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -471.828111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.828111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.028565 (E_RNA) where: Base-Base interactions energy: -356.402 where: short stacking energy: -118.249 Base-Backbone interact. energy: 0.819 local terms energy: -118.375237 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -482.422374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.422374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.016792 (E_RNA) where: Base-Base interactions energy: -372.733 where: short stacking energy: -132.121 Base-Backbone interact. energy: -0.894 local terms energy: -111.390497 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -602.897262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.990390 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.123 local terms energy: -163.571624 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -47.866 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -608.749594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.100234 (E_RNA) where: Base-Base interactions energy: -438.301 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.000 local terms energy: -170.799189 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -593.060579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602500 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.000 local terms energy: -168.459003 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -579.388000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.388000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.518772 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.018 local terms energy: -158.294594 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -581.209270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.209270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.770197 (E_RNA) where: Base-Base interactions energy: -417.515 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.000 local terms energy: -164.255380 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.703 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: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -569.148015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.148015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.725298 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.003 local terms energy: -164.137189 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.066 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: 296 Temperature: 1.200000 Total energy: -515.536025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.536025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.884246 (E_RNA) where: Base-Base interactions energy: -377.302 where: short stacking energy: -141.868 Base-Backbone interact. energy: -0.372 local terms energy: -140.210362 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -510.486228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.486228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.854695 (E_RNA) where: Base-Base interactions energy: -383.279 where: short stacking energy: -141.058 Base-Backbone interact. energy: 0.987 local terms energy: -131.562503 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -496.755109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.755109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694581 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -129.395 Base-Backbone interact. energy: 1.021 local terms energy: -123.932175 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -482.356691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.356691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.536752 (E_RNA) where: Base-Base interactions energy: -363.498 where: short stacking energy: -133.137 Base-Backbone interact. energy: -0.680 local terms energy: -122.358802 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 4.180 (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: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -604.505416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.505416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740858 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.003 local terms energy: -171.338925 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -605.633794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109560 (E_RNA) where: Base-Base interactions energy: -438.632 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.001 local terms energy: -167.476929 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.906 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -602.855249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.855249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090148 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.125 local terms energy: -173.871088 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -51.225 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: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -590.281275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.281275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634943 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.004 local terms energy: -155.785263 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -51.632 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: 297 Temperature: 1.100000 Total energy: -581.185944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443756 (E_RNA) where: Base-Base interactions energy: -436.059 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.000 local terms energy: -145.384800 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -571.567141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.567141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848376 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.001 local terms energy: -145.041465 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -517.365291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.365291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.625311 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -142.083 Base-Backbone interact. energy: -0.907 local terms energy: -132.813656 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -496.924143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.924143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.429807 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -141.214 Base-Backbone interact. energy: -0.234 local terms energy: -122.457067 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -39.824 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -503.102908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.102908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.673083 (E_RNA) where: Base-Base interactions energy: -378.419 where: short stacking energy: -133.638 Base-Backbone interact. energy: 1.772 local terms energy: -128.026224 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -480.377479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.377479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.045713 (E_RNA) where: Base-Base interactions energy: -359.175 where: short stacking energy: -130.810 Base-Backbone interact. energy: 1.277 local terms energy: -129.147603 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -605.357277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.357277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.710136 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.575 local terms energy: -168.787436 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -599.130359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.130359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.205823 (E_RNA) where: Base-Base interactions energy: -438.422 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.045 local terms energy: -160.738299 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -590.774440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.774440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.288285 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.002 local terms energy: -166.542681 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -580.390748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.793409 (E_RNA) where: Base-Base interactions energy: -437.646 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.012 local terms energy: -143.135566 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -562.532780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.532780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.640972 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.017 local terms energy: -148.397288 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -48.076 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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -576.575899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.575899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806545 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.001 local terms energy: -157.916304 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.030 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -505.125951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.125951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.451508 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -136.051 Base-Backbone interact. energy: -1.864 local terms energy: -124.999261 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -499.734585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.734585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.317539 (E_RNA) where: Base-Base interactions energy: -374.605 where: short stacking energy: -138.447 Base-Backbone interact. energy: 0.235 local terms energy: -129.947926 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 4.583 (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: 298 Temperature: 1.300000 Total energy: -463.298249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.298249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.772142 (E_RNA) where: Base-Base interactions energy: -341.376 where: short stacking energy: -131.514 Base-Backbone interact. energy: 0.786 local terms energy: -127.181436 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 4.474 (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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -475.927826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.927826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.961285 (E_RNA) where: Base-Base interactions energy: -350.407 where: short stacking energy: -122.999 Base-Backbone interact. energy: 1.560 local terms energy: -128.114485 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -608.047573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.047573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.311372 (E_RNA) where: Base-Base interactions energy: -446.241 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.001 local terms energy: -162.068945 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -592.748608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.748608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.873320 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -165.584 Base-Backbone interact. energy: 0.995 local terms energy: -161.701622 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -593.627169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.627169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.372105 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.001 local terms energy: -161.895067 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -573.552574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.552574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.964848 (E_RNA) where: Base-Base interactions energy: -416.232 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.216 local terms energy: -157.516460 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -46.795 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: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -572.067620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.067620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335064 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.005 local terms energy: -148.890730 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -46.827 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -571.811902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.811902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385825 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.160 local terms energy: -156.282261 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -492.379944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.379944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.299892 (E_RNA) where: Base-Base interactions energy: -361.472 where: short stacking energy: -134.440 Base-Backbone interact. energy: -0.381 local terms energy: -132.446518 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -503.663163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.663163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.610994 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -145.099 Base-Backbone interact. energy: 3.201 local terms energy: -125.496662 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -495.997728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.997728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.489117 (E_RNA) where: Base-Base interactions energy: -367.905 where: short stacking energy: -138.739 Base-Backbone interact. energy: 2.942 local terms energy: -138.832030 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -475.629750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.629750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.536194 (E_RNA) where: Base-Base interactions energy: -362.550 where: short stacking energy: -128.631 Base-Backbone interact. energy: 5.381 local terms energy: -121.366511 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -596.599238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.599238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750151 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.003 local terms energy: -162.720660 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -47.902 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -598.551178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.551178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015352 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.002 local terms energy: -169.231187 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -598.514515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.848307 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.168 local terms energy: -155.355312 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -584.768447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107394 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.376 local terms energy: -157.022605 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -590.094409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.730393 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.433 local terms energy: -152.255503 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -567.945963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.945963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588749 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -164.718 Base-Backbone interact. energy: 0.597 local terms energy: -148.159635 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -50.140 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: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -504.429092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.429092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.011938 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -131.260 Base-Backbone interact. energy: -0.049 local terms energy: -130.873609 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -508.435543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.435543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.819014 (E_RNA) where: Base-Base interactions energy: -382.622 where: short stacking energy: -141.953 Base-Backbone interact. energy: -1.747 local terms energy: -124.449614 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -488.972502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.972502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.464318 (E_RNA) where: Base-Base interactions energy: -366.071 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.347 local terms energy: -126.033978 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -457.103728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.103728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.510947 (E_RNA) where: Base-Base interactions energy: -360.254 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.371 local terms energy: -100.886316 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -602.364597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.364597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576733 (E_RNA) where: Base-Base interactions energy: -441.057 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.002 local terms energy: -161.518515 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -47.897 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: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -604.267159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.478008 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.001 local terms energy: -161.742587 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -585.165084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.165084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.381122 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.004 local terms energy: -160.681265 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.216 (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: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -590.311819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.311819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.651041 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.004 local terms energy: -160.277288 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -579.995829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263751 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.699 local terms energy: -152.357208 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -47.890 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -571.166646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.740450 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.005 local terms energy: -152.023461 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -510.792742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.792742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.439416 (E_RNA) where: Base-Base interactions energy: -382.132 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.421 local terms energy: -128.886098 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -504.969941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.969941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.608595 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -135.714 Base-Backbone interact. energy: 1.439 local terms energy: -116.610207 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -502.347199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.347199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.249061 (E_RNA) where: Base-Base interactions energy: -375.681 where: short stacking energy: -128.488 Base-Backbone interact. energy: 1.015 local terms energy: -128.583138 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -37.028 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -454.704876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.704876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.009673 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -123.067 Base-Backbone interact. energy: 5.441 local terms energy: -110.727855 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -603.085183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.085183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.398463 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.003 local terms energy: -164.940069 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -596.260598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.260598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.562967 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.002 local terms energy: -156.761682 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -46.996 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: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -597.219163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.219163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.019749 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.157 local terms energy: -165.249517 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -589.876116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.876116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232010 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.165 local terms energy: -166.152217 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -574.256579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.256579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.615808 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.083 local terms energy: -152.888422 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.359 (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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -576.626290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.893341 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.009 local terms energy: -147.695733 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -499.930556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.930556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.307972 (E_RNA) where: Base-Base interactions energy: -371.101 where: short stacking energy: -124.825 Base-Backbone interact. energy: 0.394 local terms energy: -130.600334 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -504.869344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.869344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.460660 (E_RNA) where: Base-Base interactions energy: -376.747 where: short stacking energy: -139.652 Base-Backbone interact. energy: 0.441 local terms energy: -130.154393 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -501.289028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.289028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.739921 (E_RNA) where: Base-Base interactions energy: -373.828 where: short stacking energy: -136.396 Base-Backbone interact. energy: -1.074 local terms energy: -129.147463 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -472.427292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.427292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.139926 (E_RNA) where: Base-Base interactions energy: -361.960 where: short stacking energy: -131.793 Base-Backbone interact. energy: 1.493 local terms energy: -115.673301 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.782975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.782975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.143365 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.001 local terms energy: -170.300205 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -599.841035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.594995 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.009 local terms energy: -167.836965 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.526 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: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -588.265189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.265189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792912 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.007 local terms energy: -150.246922 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.208 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: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -591.739967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.270408 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.042 local terms energy: -161.500361 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -578.390377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.390377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769720 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.046 local terms energy: -151.318465 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.379 (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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -527.403580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.403580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.332580 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -133.009 Base-Backbone interact. energy: 1.332 local terms energy: -140.182550 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 1.929 (S_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: 303 Temperature: 1.200000 Total energy: -555.515346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.515346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886909 (E_RNA) where: Base-Base interactions energy: -418.676 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.005 local terms energy: -137.206179 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -510.600574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.600574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.970160 (E_RNA) where: Base-Base interactions energy: -384.221 where: short stacking energy: -139.858 Base-Backbone interact. energy: 1.033 local terms energy: -128.353937 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -504.639166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.639166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.452963 (E_RNA) where: Base-Base interactions energy: -371.023 where: short stacking energy: -133.986 Base-Backbone interact. energy: -1.397 local terms energy: -133.032283 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -36.533 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: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -438.509362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.509362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.824010 (E_RNA) where: Base-Base interactions energy: -329.259 where: short stacking energy: -115.841 Base-Backbone interact. energy: 0.370 local terms energy: -113.935218 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 4.315 (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: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -605.119977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.119977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210182 (E_RNA) where: Base-Base interactions energy: -431.019 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.000 local terms energy: -174.190511 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -594.527874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.527874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.612793 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.004 local terms energy: -158.474055 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -585.362648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.362648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.103753 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.002 local terms energy: -156.778962 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -593.979266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180972 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.001 local terms energy: -163.223076 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.642 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -579.078514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.078514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.695930 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.003 local terms energy: -152.227981 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -512.828552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.828552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.306599 (E_RNA) where: Base-Base interactions energy: -371.193 where: short stacking energy: -137.922 Base-Backbone interact. energy: 2.711 local terms energy: -148.824473 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -571.804244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.804244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.047216 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.006 local terms energy: -149.009370 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -499.148062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.148062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.995838 (E_RNA) where: Base-Base interactions energy: -393.438 where: short stacking energy: -140.754 Base-Backbone interact. energy: 1.730 local terms energy: -108.537418 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -506.741382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.741382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.358705 (E_RNA) where: Base-Base interactions energy: -377.268 where: short stacking energy: -138.081 Base-Backbone interact. energy: 1.519 local terms energy: -131.609381 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -440.506528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.506528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.943907 (E_RNA) where: Base-Base interactions energy: -322.327 where: short stacking energy: -122.562 Base-Backbone interact. energy: 4.866 local terms energy: -129.482723 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 6.437 (S_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: -600.752373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.752373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.263124 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.047 local terms energy: -172.538321 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -596.696869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770560 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.000 local terms energy: -168.556223 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -584.396752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.546548 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.122 local terms energy: -158.768978 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -587.793997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.793997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500612 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.281 local terms energy: -156.389773 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -52.473 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: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -568.481416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.481416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.836176 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.000 local terms energy: -150.320943 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -562.580719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.580719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766005 (E_RNA) where: Base-Base interactions energy: -416.861 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.001 local terms energy: -145.904668 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -508.175044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.175044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.137402 (E_RNA) where: Base-Base interactions energy: -365.728 where: short stacking energy: -132.836 Base-Backbone interact. energy: -1.277 local terms energy: -143.132834 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 1.962 (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: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -501.531897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.531897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.385820 (E_RNA) where: Base-Base interactions energy: -368.827 where: short stacking energy: -127.756 Base-Backbone interact. energy: -0.963 local terms energy: -136.006750 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -507.084341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.084341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.977236 (E_RNA) where: Base-Base interactions energy: -375.587 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.330 local terms energy: -132.060349 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -37.491 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -440.722584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.722584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.480576 (E_RNA) where: Base-Base interactions energy: -336.652 where: short stacking energy: -123.243 Base-Backbone interact. energy: -0.585 local terms energy: -114.244393 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 10.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -604.739629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.739629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.942203 (E_RNA) where: Base-Base interactions energy: -440.891 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.248 local terms energy: -163.803297 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.124 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -590.803153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.803153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.055906 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.002 local terms energy: -165.030608 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -590.720169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868500 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.156 local terms energy: -155.492493 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -51.871 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: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -593.469155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.469155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.685331 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.587 local terms energy: -158.417025 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -572.862406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.862406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.300355 (E_RNA) where: Base-Base interactions energy: -425.491 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.005 local terms energy: -147.804124 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -576.335001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.335001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.535557 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.860 local terms energy: -158.239857 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -506.510708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.510708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.351105 (E_RNA) where: Base-Base interactions energy: -378.203 where: short stacking energy: -128.985 Base-Backbone interact. energy: -0.223 local terms energy: -132.984612 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -500.037567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.037567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.829788 (E_RNA) where: Base-Base interactions energy: -373.162 where: short stacking energy: -141.499 Base-Backbone interact. energy: -1.402 local terms energy: -127.265352 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -509.069026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.069026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.891263 (E_RNA) where: Base-Base interactions energy: -376.839 where: short stacking energy: -139.037 Base-Backbone interact. energy: 3.970 local terms energy: -137.022166 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -432.156424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.156424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.036999 (E_RNA) where: Base-Base interactions energy: -322.459 where: short stacking energy: -122.106 Base-Backbone interact. energy: -0.625 local terms energy: -120.952330 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -33.684 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -609.894004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.894004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.140226 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.001 local terms energy: -169.271535 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -600.847850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.421065 (E_RNA) where: Base-Base interactions energy: -440.230 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.002 local terms energy: -161.189117 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.842 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -594.481962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.481962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.028141 (E_RNA) where: Base-Base interactions energy: -436.733 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.041 local terms energy: -158.254018 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.555 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -592.680976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.680976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715416 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.002 local terms energy: -159.627528 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -51.157 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: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -576.272923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.272923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288663 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.002 local terms energy: -143.964684 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -572.911535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.911535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329444 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.003 local terms energy: -147.585565 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -506.025219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.025219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.999103 (E_RNA) where: Base-Base interactions energy: -368.981 where: short stacking energy: -133.034 Base-Backbone interact. energy: 1.734 local terms energy: -141.967721 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -518.469954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.469954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.955352 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -145.397 Base-Backbone interact. energy: 2.768 local terms energy: -133.788200 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -496.775376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.775376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.793023 (E_RNA) where: Base-Base interactions energy: -356.959 where: short stacking energy: -133.783 Base-Backbone interact. energy: 1.004 local terms energy: -142.915262 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -430.096575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.096575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.346417 (E_RNA) where: Base-Base interactions energy: -315.169 where: short stacking energy: -115.631 Base-Backbone interact. energy: -1.128 local terms energy: -119.049383 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -596.019962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.019962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220036 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.001 local terms energy: -158.489987 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -597.607364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878211 (E_RNA) where: Base-Base interactions energy: -436.100 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.044 local terms energy: -161.734185 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.038 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -591.874110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.874110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.205663 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.001 local terms energy: -160.785114 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -587.262376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928843 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.593 local terms energy: -146.872724 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -575.472495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968606 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.002 local terms energy: -152.971146 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -575.441998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.441998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.481436 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.002 local terms energy: -150.445878 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -530.138322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.138322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.524645 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -145.970 Base-Backbone interact. energy: -0.412 local terms energy: -137.659580 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -499.567285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.567285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.528811 (E_RNA) where: Base-Base interactions energy: -366.206 where: short stacking energy: -136.657 Base-Backbone interact. energy: 4.186 local terms energy: -139.509095 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 1.962 (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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -486.360608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.360608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.001314 (E_RNA) where: Base-Base interactions energy: -362.652 where: short stacking energy: -139.756 Base-Backbone interact. energy: 0.955 local terms energy: -127.304109 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -405.617943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.617943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.249221 (E_RNA) where: Base-Base interactions energy: -313.879 where: short stacking energy: -112.823 Base-Backbone interact. energy: 2.410 local terms energy: -98.779861 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -10.117 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -605.283915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.283915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.509466 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.786 local terms energy: -166.135057 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -49.954 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: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -591.435695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.435695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073332 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.000 local terms energy: -160.986943 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.132 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: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -596.449639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955286 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.000 local terms energy: -166.550805 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -581.231843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.231843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.562982 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.001 local terms energy: -159.976556 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.482 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -576.575231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.575231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.668037 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.054 local terms energy: -151.600099 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -580.791916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.791916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.059702 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.042 local terms energy: -154.172524 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -534.435943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.435943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.636845 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.551 local terms energy: -133.875436 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -488.093487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.093487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.744579 (E_RNA) where: Base-Base interactions energy: -346.122 where: short stacking energy: -125.870 Base-Backbone interact. energy: -0.451 local terms energy: -145.796096 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -484.753942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.753942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.220686 (E_RNA) where: Base-Base interactions energy: -356.894 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.325 local terms energy: -130.001542 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -425.068352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.068352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.997810 (E_RNA) where: Base-Base interactions energy: -315.154 where: short stacking energy: -108.659 Base-Backbone interact. energy: 0.635 local terms energy: -115.478911 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -599.353318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565450 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.002 local terms energy: -166.416362 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -600.942920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.021643 (E_RNA) where: Base-Base interactions energy: -445.818 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.000 local terms energy: -155.203274 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -49.626 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -590.270167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526447 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.000 local terms energy: -158.969645 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.554 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -582.424117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.424117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.626653 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.002 local terms energy: -148.466453 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -582.368243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696273 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.000 local terms energy: -157.801486 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -575.893322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.893322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081374 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.163 local terms energy: -156.320695 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.130 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: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -526.828095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.828095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.048872 (E_RNA) where: Base-Base interactions energy: -395.854 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.426 local terms energy: -132.728216 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -503.557087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.557087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.712559 (E_RNA) where: Base-Base interactions energy: -372.788 where: short stacking energy: -138.870 Base-Backbone interact. energy: -0.836 local terms energy: -138.507908 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -487.068438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.068438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.441797 (E_RNA) where: Base-Base interactions energy: -361.931 where: short stacking energy: -131.925 Base-Backbone interact. energy: 1.144 local terms energy: -127.654783 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -426.427291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.427291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.184601 (E_RNA) where: Base-Base interactions energy: -315.463 where: short stacking energy: -119.613 Base-Backbone interact. energy: 4.024 local terms energy: -118.745649 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 3.757 (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: 311 Temperature: 0.900000 Total energy: -609.073408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.073408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.153458 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.001 local terms energy: -163.261287 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.374 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -593.005758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.272103 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.648 local terms energy: -156.762808 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -593.070991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.070991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245622 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.001 local terms energy: -163.768947 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.725 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: 311 Temperature: 1.050000 Total energy: -585.155588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.155588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648878 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.158 local terms energy: -160.802272 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -583.687996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.687996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.726565 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.001 local terms energy: -154.721309 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -578.782814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.782814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.207856 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.001 local terms energy: -148.664933 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.131 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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -512.938353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.938353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.724535 (E_RNA) where: Base-Base interactions energy: -386.772 where: short stacking energy: -145.617 Base-Backbone interact. energy: 1.841 local terms energy: -129.909291 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -504.796921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.796921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.222203 (E_RNA) where: Base-Base interactions energy: -365.675 where: short stacking energy: -129.625 Base-Backbone interact. energy: 1.191 local terms energy: -144.694913 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -491.890226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.890226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.364768 (E_RNA) where: Base-Base interactions energy: -361.852 where: short stacking energy: -141.734 Base-Backbone interact. energy: 0.708 local terms energy: -134.220861 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 3.475 (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: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -394.727260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.727260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.465835 (E_RNA) where: Base-Base interactions energy: -285.070 where: short stacking energy: -105.444 Base-Backbone interact. energy: 0.638 local terms energy: -119.033395 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -610.816779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.816779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.934102 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.004 local terms energy: -170.423418 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -597.764592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.764592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.931825 (E_RNA) where: Base-Base interactions energy: -436.329 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.001 local terms energy: -161.602639 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -598.309544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.309544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.791570 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.000 local terms energy: -159.509788 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -587.290392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.290392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452954 (E_RNA) where: Base-Base interactions energy: -432.018 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.001 local terms energy: -156.283344 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.668305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.045606 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.126 local terms energy: -152.885522 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.640 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -574.139679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.139679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882073 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.003 local terms energy: -150.731945 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -530.455397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.455397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.465027 (E_RNA) where: Base-Base interactions energy: -390.919 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.516 local terms energy: -140.030790 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -519.875821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.875821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.264117 (E_RNA) where: Base-Base interactions energy: -387.276 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.945 local terms energy: -135.074493 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -480.165889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.165889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.441868 (E_RNA) where: Base-Base interactions energy: -366.833 where: short stacking energy: -132.589 Base-Backbone interact. energy: -1.023 local terms energy: -113.586608 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -393.732664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.732664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.081134 (E_RNA) where: Base-Base interactions energy: -299.415 where: short stacking energy: -117.600 Base-Backbone interact. energy: 1.766 local terms energy: -108.432160 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 12.348 (S_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: 313 Temperature: 0.900000 Total energy: -611.039411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.039411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.238554 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.123 local terms energy: -165.999535 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -611.860163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.860163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.973522 (E_RNA) where: Base-Base interactions energy: -441.192 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.132 local terms energy: -170.649361 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -590.061122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.061122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229139 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.001 local terms energy: -148.325261 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -597.960760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.960760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.235332 (E_RNA) where: Base-Base interactions energy: -443.098 where: short stacking energy: -174.232 Base-Backbone interact. energy: -0.000 local terms energy: -155.137055 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -579.447773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.447773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068454 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.414 local terms energy: -151.187175 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -568.133328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.133328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.331187 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.002 local terms energy: -143.215575 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.088 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -524.026100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.026100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.638017 (E_RNA) where: Base-Base interactions energy: -387.495 where: short stacking energy: -133.710 Base-Backbone interact. energy: -0.103 local terms energy: -139.238765 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -500.989279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.989279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.971221 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -132.320 Base-Backbone interact. energy: -0.424 local terms energy: -127.589182 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -530.252726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.252726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.582253 (E_RNA) where: Base-Base interactions energy: -387.394 where: short stacking energy: -147.686 Base-Backbone interact. energy: -1.133 local terms energy: -142.334787 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -390.732744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.732744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.325752 (E_RNA) where: Base-Base interactions energy: -297.703 where: short stacking energy: -102.350 Base-Backbone interact. energy: -0.420 local terms energy: -100.202958 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -599.250880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479418 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.000 local terms energy: -166.915546 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -597.125879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.530616 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.001 local terms energy: -162.295572 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -598.332762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716608 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.003 local terms energy: -155.718183 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -583.690492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.690492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988827 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.212 local terms energy: -153.617934 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -576.019538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.019538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.522628 (E_RNA) where: Base-Base interactions energy: -425.164 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.123 local terms energy: -151.235256 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -571.322424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.322424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.553005 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.008 local terms energy: -140.576246 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -516.801496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.801496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.986943 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -141.831 Base-Backbone interact. energy: 0.052 local terms energy: -119.550025 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -494.647061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.647061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.228627 (E_RNA) where: Base-Base interactions energy: -370.015 where: short stacking energy: -135.744 Base-Backbone interact. energy: 0.091 local terms energy: -126.303977 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -501.645068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.645068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.454186 (E_RNA) where: Base-Base interactions energy: -370.303 where: short stacking energy: -137.694 Base-Backbone interact. energy: -0.762 local terms energy: -131.390007 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -397.979012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.979012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.477514 (E_RNA) where: Base-Base interactions energy: -295.845 where: short stacking energy: -119.039 Base-Backbone interact. energy: 0.771 local terms energy: -113.404019 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -606.038488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.038488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.064690 (E_RNA) where: Base-Base interactions energy: -448.711 where: short stacking energy: -176.732 Base-Backbone interact. energy: -0.043 local terms energy: -157.310378 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -600.622055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.622055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.990066 (E_RNA) where: Base-Base interactions energy: -442.763 where: short stacking energy: -172.922 Base-Backbone interact. energy: 2.032 local terms energy: -160.259715 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.970 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: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -583.243998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.243998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952867 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.004 local terms energy: -158.234107 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -581.611883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.611883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.552284 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.010 local terms energy: -162.138228 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -585.267115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695103 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.004 local terms energy: -161.169656 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -570.414262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822231 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.054 local terms energy: -146.062366 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.353 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -520.713834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.713834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.910387 (E_RNA) where: Base-Base interactions energy: -383.117 where: short stacking energy: -135.364 Base-Backbone interact. energy: -1.436 local terms energy: -137.357657 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -502.716321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.716321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.436151 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -136.372 Base-Backbone interact. energy: 1.335 local terms energy: -122.501924 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -38.632 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -490.924641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.924641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.229208 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -139.468 Base-Backbone interact. energy: 0.424 local terms energy: -131.080550 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -380.479497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.479497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.066354 (E_RNA) where: Base-Base interactions energy: -283.658 where: short stacking energy: -99.334 Base-Backbone interact. energy: 0.019 local terms energy: -104.427576 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -598.135098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.135098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.883889 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.010 local terms energy: -159.075155 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -596.362438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.362438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.588956 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.123 local terms energy: -162.288298 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -598.619718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.619718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.216586 (E_RNA) where: Base-Base interactions energy: -435.306 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.000 local terms energy: -163.909903 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.588 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: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -585.415618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662622 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.171 local terms energy: -156.710600 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.831 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: 316 Temperature: 1.100000 Total energy: -576.052479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.052479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383323 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.002 local terms energy: -154.218903 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -50.856 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -577.997895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.517757 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.022 local terms energy: -160.694829 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -521.123998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.123998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.432321 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -144.744 Base-Backbone interact. energy: 0.070 local terms energy: -120.167245 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -506.512725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.512725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.454312 (E_RNA) where: Base-Base interactions energy: -377.223 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.954 local terms energy: -131.831455 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -376.120223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.120223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.413277 (E_RNA) where: Base-Base interactions energy: -274.887 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.164 local terms energy: -112.361594 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 11.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -480.646147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.646147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.157113 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -140.566 Base-Backbone interact. energy: -1.484 local terms energy: -107.181656 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -601.127945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.127945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243069 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.280 local terms energy: -165.461994 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -592.988981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.988981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.424251 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.000 local terms energy: -162.464747 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.969 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: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -592.055382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481985 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.003 local terms energy: -161.423655 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -584.685029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.685029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237023 (E_RNA) where: Base-Base interactions energy: -423.791 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.001 local terms energy: -161.445177 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -589.129450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546838 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.043 local terms energy: -162.944262 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -572.004529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.004529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.468733 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.002 local terms energy: -148.410390 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -507.690991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.690991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.790571 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.874 local terms energy: -137.878551 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -509.022765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.281546 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.405 local terms energy: -125.641341 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -368.574234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.574234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.293111 (E_RNA) where: Base-Base interactions energy: -269.090 where: short stacking energy: -109.629 Base-Backbone interact. energy: -0.627 local terms energy: -114.576570 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 15.719 (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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -476.243711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.243711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.066038 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -135.837 Base-Backbone interact. energy: 0.733 local terms energy: -116.765362 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -601.164319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.164319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519756 (E_RNA) where: Base-Base interactions energy: -438.976 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.001 local terms energy: -162.940648 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -591.830830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.143022 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.211 local terms energy: -158.651794 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -594.595294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.595294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707825 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.281 local terms energy: -161.614404 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.113 (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: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -586.517626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.517626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856335 (E_RNA) where: Base-Base interactions energy: -428.461 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.006 local terms energy: -158.389224 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -580.048809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.418289 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.001 local terms energy: -158.607219 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -578.249589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.249589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708707 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.057 local terms energy: -142.615104 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -51.913 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: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -504.681259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.681259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.358052 (E_RNA) where: Base-Base interactions energy: -380.786 where: short stacking energy: -137.412 Base-Backbone interact. energy: -0.231 local terms energy: -124.341223 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -512.413765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.413765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.554240 (E_RNA) where: Base-Base interactions energy: -388.586 where: short stacking energy: -142.452 Base-Backbone interact. energy: 4.103 local terms energy: -132.070989 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -482.556850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.556850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.427472 (E_RNA) where: Base-Base interactions energy: -366.036 where: short stacking energy: -138.682 Base-Backbone interact. energy: 0.042 local terms energy: -117.977346 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -350.001271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.001271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.928490 (E_RNA) where: Base-Base interactions energy: -240.737 where: short stacking energy: -84.959 Base-Backbone interact. energy: -1.292 local terms energy: -118.899955 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -616.975879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.975879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.128520 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.575 local terms energy: -176.898799 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -598.407940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.407940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.907266 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.211 local terms energy: -164.789582 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -595.973988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.973988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140886 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.001 local terms energy: -157.251843 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -49.404 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: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -588.633197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.633197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176380 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.002 local terms energy: -153.030608 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -578.528916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.528916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.970087 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.003 local terms energy: -149.247139 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -49.213 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: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -569.544658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.544658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.409435 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.002 local terms energy: -140.399495 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -521.917112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.917112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.818116 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -149.689 Base-Backbone interact. energy: -1.120 local terms energy: -123.980663 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -501.579345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.579345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.247380 (E_RNA) where: Base-Base interactions energy: -363.314 where: short stacking energy: -132.960 Base-Backbone interact. energy: -1.331 local terms energy: -140.433239 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -490.052984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.052984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.309063 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -135.963 Base-Backbone interact. energy: -0.687 local terms energy: -126.025458 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -339.429294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.429294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.627288 (E_RNA) where: Base-Base interactions energy: -249.057 where: short stacking energy: -96.044 Base-Backbone interact. energy: -0.035 local terms energy: -100.535820 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -599.963744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.128519 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -173.563 Base-Backbone interact. energy: -0.003 local terms energy: -161.938421 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -52.159 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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -595.664427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.051532 (E_RNA) where: Base-Base interactions energy: -432.524 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.010 local terms energy: -164.919328 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -598.281210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.022914 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.049 local terms energy: -164.494907 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -51.455 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -590.545269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.545269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961223 (E_RNA) where: Base-Base interactions energy: -423.901 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.575 local terms energy: -166.485420 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -47.496 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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -585.520526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.520526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.997289 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.030 local terms energy: -160.013324 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -565.983368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.983368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.681681 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.001 local terms energy: -142.980538 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -506.162439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.162439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164755 (E_RNA) where: Base-Base interactions energy: -386.358 where: short stacking energy: -140.018 Base-Backbone interact. energy: 8.520 local terms energy: -130.439545 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -509.258035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.258035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.971413 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -134.597 Base-Backbone interact. energy: 0.801 local terms energy: -136.151128 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -493.392368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.392368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.302576 (E_RNA) where: Base-Base interactions energy: -364.415 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.047 local terms energy: -134.840788 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 5.910 (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: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -317.664638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.664638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.750990 (E_RNA) where: Base-Base interactions energy: -232.554 where: short stacking energy: -77.491 Base-Backbone interact. energy: -0.141 local terms energy: -97.056504 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 12.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -606.303764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.303764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.702109 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.002 local terms energy: -165.992748 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -600.519344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.519344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.997727 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.002 local terms energy: -167.052258 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -584.611409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.611409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847131 (E_RNA) where: Base-Base interactions energy: -429.786 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.575 local terms energy: -156.780788 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -581.850112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.850112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177566 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.360 local terms energy: -156.519168 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -570.983725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.983725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.177973 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.059 local terms energy: -153.508894 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.362 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -558.639013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.639013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.360509 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.003 local terms energy: -144.212087 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.532 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -506.618958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.618958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.602145 (E_RNA) where: Base-Base interactions energy: -374.472 where: short stacking energy: -136.227 Base-Backbone interact. energy: -0.119 local terms energy: -137.260416 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -506.687539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.687539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.524804 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.307 local terms energy: -117.644243 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -39.344 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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -493.739731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.739731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.630451 (E_RNA) where: Base-Base interactions energy: -365.419 where: short stacking energy: -135.939 Base-Backbone interact. energy: 4.646 local terms energy: -135.857699 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -312.556119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.556119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.069777 (E_RNA) where: Base-Base interactions energy: -235.544 where: short stacking energy: -89.628 Base-Backbone interact. energy: -0.530 local terms energy: -91.995161 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 15.514 (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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -607.704865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.704865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.959623 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.000 local terms energy: -169.438724 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -598.625463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.625463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.043547 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.003 local terms energy: -163.219098 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -586.940969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.945282 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.001 local terms energy: -159.095989 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -586.542879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.542879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.013367 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.004 local terms energy: -148.720842 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -578.742143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933927 (E_RNA) where: Base-Base interactions energy: -416.724 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.122 local terms energy: -162.087309 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.691 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: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -567.752878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.752878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482143 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.008 local terms energy: -148.530656 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -501.312089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.312089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.674835 (E_RNA) where: Base-Base interactions energy: -372.375 where: short stacking energy: -130.731 Base-Backbone interact. energy: -0.950 local terms energy: -131.917076 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -509.851646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.851646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.269199 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -145.890 Base-Backbone interact. energy: 0.551 local terms energy: -140.231515 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -484.809887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.809887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.659347 (E_RNA) where: Base-Base interactions energy: -356.350 where: short stacking energy: -132.647 Base-Backbone interact. energy: 0.031 local terms energy: -130.571600 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -318.923621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.923621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.137252 (E_RNA) where: Base-Base interactions energy: -237.694 where: short stacking energy: -87.056 Base-Backbone interact. energy: -0.115 local terms energy: -97.328201 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 16.214 (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: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -609.153825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.153825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.243304 (E_RNA) where: Base-Base interactions energy: -450.421 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.122 local terms energy: -161.516068 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -603.791404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.791404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.017747 (E_RNA) where: Base-Base interactions energy: -442.139 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.000 local terms energy: -162.368978 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -586.517266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.517266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908848 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.000 local terms energy: -156.109807 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -587.753510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.753510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383102 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.002 local terms energy: -160.124226 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -48.406 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: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -575.312370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.312370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626074 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.027 local terms energy: -159.502074 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -570.938115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.330693 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.002 local terms energy: -150.928164 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -47.261 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -501.108657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.108657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.471154 (E_RNA) where: Base-Base interactions energy: -375.999 where: short stacking energy: -138.912 Base-Backbone interact. energy: 1.791 local terms energy: -132.356955 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -518.867030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.867030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.252011 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -145.006 Base-Backbone interact. energy: 6.619 local terms energy: -136.103218 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -40.357 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -500.232010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.232010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.982460 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -131.745 Base-Backbone interact. energy: 0.725 local terms energy: -138.832509 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -39.108 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: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -316.643101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.643101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.026789 (E_RNA) where: Base-Base interactions energy: -226.389 where: short stacking energy: -80.637 Base-Backbone interact. energy: -1.426 local terms energy: -101.211630 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 12.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -609.191046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.191046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.416164 (E_RNA) where: Base-Base interactions energy: -442.331 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.003 local terms energy: -167.081546 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -594.815368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.815368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.079186 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.001 local terms energy: -158.795741 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.264 (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: 324 Temperature: 1.000000 Total energy: -591.011441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.341378 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.005 local terms energy: -161.359814 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -578.360751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.360751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027212 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.000 local terms energy: -149.255872 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -575.165734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.165734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566149 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.017 local terms energy: -148.912843 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -46.831 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -566.787169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472876 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.021 local terms energy: -148.437769 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -540.800767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.800767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.041509 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -158.626 Base-Backbone interact. energy: 6.695 local terms energy: -138.941014 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -491.468698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.468698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.719373 (E_RNA) where: Base-Base interactions energy: -353.775 where: short stacking energy: -126.053 Base-Backbone interact. energy: 0.363 local terms energy: -139.307497 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -486.676977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.676977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.430963 (E_RNA) where: Base-Base interactions energy: -371.039 where: short stacking energy: -134.325 Base-Backbone interact. energy: -1.218 local terms energy: -117.173970 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 2.754 (S_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: 324 Temperature: 1.350000 Total energy: -305.641783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.641783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.169026 (E_RNA) where: Base-Base interactions energy: -224.996 where: short stacking energy: -86.216 Base-Backbone interact. energy: -0.290 local terms energy: -95.883277 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 15.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -602.337936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.673607 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.005 local terms energy: -166.485047 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -604.414305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.530883 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.001 local terms energy: -174.914942 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -587.215527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.215527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.486346 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.122 local terms energy: -156.192667 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.271 (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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -588.328679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.328679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.490226 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -169.432 Base-Backbone interact. energy: 0.867 local terms energy: -153.832793 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -578.258278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412859 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.002 local terms energy: -149.193561 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -563.202716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465839 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.281 local terms energy: -146.635788 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -521.981097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.981097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.248391 (E_RNA) where: Base-Base interactions energy: -384.665 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.544 local terms energy: -138.039384 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -508.390296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.390296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.474446 (E_RNA) where: Base-Base interactions energy: -370.879 where: short stacking energy: -134.646 Base-Backbone interact. energy: -0.762 local terms energy: -137.833070 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -485.726881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.726881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.069865 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -117.253 Base-Backbone interact. energy: -0.599 local terms energy: -132.248452 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -319.770315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.770315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.288680 (E_RNA) where: Base-Base interactions energy: -229.113 where: short stacking energy: -94.140 Base-Backbone interact. energy: -0.349 local terms energy: -109.827027 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 19.518 (S_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: 326 Temperature: 0.900000 Total energy: -602.701038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.701038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852432 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.001 local terms energy: -161.365962 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.784 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -597.225552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.225552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.638172 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.364 local terms energy: -161.654368 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -588.223810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.223810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441861 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.001 local terms energy: -162.687769 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -578.382277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.382277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455407 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.012 local terms energy: -162.696650 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -578.206594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.640130 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.584 local terms energy: -149.702063 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -49.572 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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -573.004060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.004060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064438 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.000 local terms energy: -150.842765 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -47.073 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: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -523.723491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.723491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.306154 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.004 local terms energy: -137.148975 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 3.583 (S_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: -512.712314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.712314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.374631 (E_RNA) where: Base-Base interactions energy: -378.588 where: short stacking energy: -133.706 Base-Backbone interact. energy: 4.797 local terms energy: -139.583319 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -505.354673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.354673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.133490 (E_RNA) where: Base-Base interactions energy: -380.708 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.187 local terms energy: -126.445323 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -378.023382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.023382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.932665 (E_RNA) where: Base-Base interactions energy: -289.829 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.439 local terms energy: -93.664678 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 5.909 (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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -604.666637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894853 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.069 local terms energy: -165.274344 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.815 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: 327 Temperature: 0.950000 Total energy: -595.489558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.489558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.715849 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.002 local terms energy: -157.192981 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -599.709805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.800170 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.290 local terms energy: -164.285445 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -573.885031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.885031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.434209 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.003 local terms energy: -145.931905 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -571.014692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.516300 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.005 local terms energy: -150.032748 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.966 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -583.476739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.476739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643094 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.003 local terms energy: -155.985735 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -46.504 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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -513.985249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.985249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.641150 (E_RNA) where: Base-Base interactions energy: -374.879 where: short stacking energy: -142.864 Base-Backbone interact. energy: -0.242 local terms energy: -140.519883 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -499.176233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.176233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.821161 (E_RNA) where: Base-Base interactions energy: -368.245 where: short stacking energy: -128.693 Base-Backbone interact. energy: -1.145 local terms energy: -131.076368 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -512.960582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.960582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784202 (E_RNA) where: Base-Base interactions energy: -376.633 where: short stacking energy: -137.813 Base-Backbone interact. energy: 2.790 local terms energy: -139.941728 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -37.821 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: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -362.432613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.432613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.988049 (E_RNA) where: Base-Base interactions energy: -278.277 where: short stacking energy: -93.126 Base-Backbone interact. energy: 0.288 local terms energy: -93.998952 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -599.396234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.396234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.250263 (E_RNA) where: Base-Base interactions energy: -435.857 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.006 local terms energy: -164.387274 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -604.395950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.395950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.126815 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.002 local terms energy: -164.875554 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -52.344 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -584.069961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.393765 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.002 local terms energy: -149.790409 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -47.803 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: 328 Temperature: 1.050000 Total energy: -588.211719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.211719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584613 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.003 local terms energy: -160.258377 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -576.376609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.376609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.084520 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.001 local terms energy: -154.027126 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.860 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: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -576.825606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.943585 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.053 local terms energy: -151.995064 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -510.410880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.410880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.942173 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -134.714 Base-Backbone interact. energy: -0.120 local terms energy: -125.770039 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -517.422513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.422513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.244822 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -143.268 Base-Backbone interact. energy: -1.307 local terms energy: -128.246987 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 1.822 (S_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: 328 Temperature: 1.300000 Total energy: -503.231436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.231436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.379574 (E_RNA) where: Base-Base interactions energy: -374.628 where: short stacking energy: -141.829 Base-Backbone interact. energy: -1.167 local terms energy: -128.583900 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 1.148 (S_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: 328 Temperature: 1.350000 Total energy: -420.328564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.328564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.664257 (E_RNA) where: Base-Base interactions energy: -312.135 where: short stacking energy: -109.894 Base-Backbone interact. energy: -0.183 local terms energy: -118.346238 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -607.339130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.339130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.723233 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.000 local terms energy: -168.175131 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -599.216933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.743640 (E_RNA) where: Base-Base interactions energy: -440.406 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.001 local terms energy: -159.891310 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -594.991910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.991910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727022 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.000 local terms energy: -161.048174 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.731 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: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -578.610357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.849844 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.025 local terms energy: -149.106419 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -575.596329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.789283 (E_RNA) where: Base-Base interactions energy: -434.999 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.001 local terms energy: -140.789123 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -570.605061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.928776 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.001 local terms energy: -141.869824 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -499.458273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.458273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.918639 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -140.044 Base-Backbone interact. energy: 1.862 local terms energy: -140.870257 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -496.297159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.297159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.425314 (E_RNA) where: Base-Base interactions energy: -354.854 where: short stacking energy: -126.446 Base-Backbone interact. energy: 1.430 local terms energy: -146.000885 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 3.128 (S_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: 329 Temperature: 1.300000 Total energy: -500.499769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.499769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.434246 (E_RNA) where: Base-Base interactions energy: -377.796 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.277 local terms energy: -123.361228 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -472.616187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.616187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.895295 (E_RNA) where: Base-Base interactions energy: -357.640 where: short stacking energy: -126.143 Base-Backbone interact. energy: -1.042 local terms energy: -116.213923 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -592.826440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.826440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247861 (E_RNA) where: Base-Base interactions energy: -443.318 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.008 local terms energy: -149.922170 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.411 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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -597.167319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232863 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.002 local terms energy: -165.153121 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -598.556012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.556012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.742283 (E_RNA) where: Base-Base interactions energy: -439.363 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.001 local terms energy: -159.378406 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -50.109 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -582.054855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.054855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302610 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -165.740 Base-Backbone interact. energy: 0.430 local terms energy: -150.165788 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -574.110955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.606733 (E_RNA) where: Base-Base interactions energy: -424.619 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.002 local terms energy: -149.985619 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -570.788692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.175247 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -161.714 Base-Backbone interact. energy: 0.815 local terms energy: -147.288803 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -516.695090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.695090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.315668 (E_RNA) where: Base-Base interactions energy: -387.688 where: short stacking energy: -140.385 Base-Backbone interact. energy: -0.840 local terms energy: -128.787886 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -508.526871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.526871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.699909 (E_RNA) where: Base-Base interactions energy: -376.918 where: short stacking energy: -137.112 Base-Backbone interact. energy: 3.014 local terms energy: -136.795872 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -516.021241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.021241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.116166 (E_RNA) where: Base-Base interactions energy: -373.538 where: short stacking energy: -143.304 Base-Backbone interact. energy: -0.812 local terms energy: -142.766458 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.095 (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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -476.608883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.608883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.996449 (E_RNA) where: Base-Base interactions energy: -344.982 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.601 local terms energy: -134.413100 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -603.673758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282890 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.214 local terms energy: -169.819695 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -51.277 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: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -595.502260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638557 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.000 local terms energy: -154.088806 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -595.017961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.270465 (E_RNA) where: Base-Base interactions energy: -437.309 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.006 local terms energy: -157.955285 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -573.609182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.609182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.994240 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.617 local terms energy: -142.299231 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -581.089293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.089293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665927 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.001 local terms energy: -151.732439 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -47.993 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -535.604204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.604204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.227212 (E_RNA) where: Base-Base interactions energy: -391.178 where: short stacking energy: -139.500 Base-Backbone interact. energy: -1.591 local terms energy: -145.086184 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -562.160624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.391603 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.001 local terms energy: -145.607198 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -524.270159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392625 (E_RNA) where: Base-Base interactions energy: -392.749 where: short stacking energy: -148.737 Base-Backbone interact. energy: 1.683 local terms energy: -134.326713 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -491.941883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.941883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.077759 (E_RNA) where: Base-Base interactions energy: -364.092 where: short stacking energy: -133.042 Base-Backbone interact. energy: -1.013 local terms energy: -130.972784 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 4.136 (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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -487.988096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.988096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.771630 (E_RNA) where: Base-Base interactions energy: -374.020 where: short stacking energy: -141.301 Base-Backbone interact. energy: 2.521 local terms energy: -121.272938 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -602.240933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.240933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.513458 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.331 local terms energy: -164.331031 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -606.838107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.838107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.252013 (E_RNA) where: Base-Base interactions energy: -437.772 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.211 local terms energy: -169.633643 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -589.886556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.886556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.129234 (E_RNA) where: Base-Base interactions energy: -429.086 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.001 local terms energy: -162.965037 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -584.129170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.129170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.297336 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.002 local terms energy: -155.546428 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -578.016794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.016794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.240571 (E_RNA) where: Base-Base interactions energy: -412.421 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.000 local terms energy: -165.819537 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -529.307752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.307752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.050374 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -149.069 Base-Backbone interact. energy: 1.711 local terms energy: -138.012283 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -530.188585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.188585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.459918 (E_RNA) where: Base-Base interactions energy: -391.446 where: short stacking energy: -143.204 Base-Backbone interact. energy: 2.231 local terms energy: -142.245530 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -558.096737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182216 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -157.256 Base-Backbone interact. energy: 1.129 local terms energy: -150.276429 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -47.829 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -513.028033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.028033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.954604 (E_RNA) where: Base-Base interactions energy: -377.435 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.151 local terms energy: -139.368551 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -482.074683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.074683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.759457 (E_RNA) where: Base-Base interactions energy: -368.257 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.598 local terms energy: -115.904424 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -610.686354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.686354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.287960 (E_RNA) where: Base-Base interactions energy: -441.494 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.001 local terms energy: -169.793684 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.030 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: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -605.310033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.310033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.899698 (E_RNA) where: Base-Base interactions energy: -437.424 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.001 local terms energy: -168.895099 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.934822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.281496 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.042 local terms energy: -166.451078 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -580.335930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.497718 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.000 local terms energy: -148.341354 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -586.115762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259954 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.034 local terms energy: -160.838281 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -537.277977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.277977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.516633 (E_RNA) where: Base-Base interactions energy: -391.613 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.534 local terms energy: -145.370147 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -533.887254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.887254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.562028 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -147.444 Base-Backbone interact. energy: 2.465 local terms energy: -137.476423 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -552.687144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.687144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.177298 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.178 local terms energy: -141.692882 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.036 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: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -482.014837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.014837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.355355 (E_RNA) where: Base-Base interactions energy: -361.197 where: short stacking energy: -133.562 Base-Backbone interact. energy: -0.055 local terms energy: -123.102979 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -470.444279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.444279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.955370 (E_RNA) where: Base-Base interactions energy: -338.518 where: short stacking energy: -126.626 Base-Backbone interact. energy: -0.384 local terms energy: -134.053619 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -34.506 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: 334 Temperature: 0.900000 Total energy: -604.073118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.073118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426053 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.001 local terms energy: -169.325291 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -601.845009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039603 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -172.736 Base-Backbone interact. energy: -0.008 local terms energy: -168.575800 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -585.008243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.331655 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.608 local terms energy: -150.431207 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -584.280275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.280275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.728877 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.128 local terms energy: -151.277796 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -576.623736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.623736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.893787 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.418 local terms energy: -153.539390 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -48.328 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -532.270461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.270461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434896 (E_RNA) where: Base-Base interactions energy: -395.743 where: short stacking energy: -139.814 Base-Backbone interact. energy: 0.541 local terms energy: -137.232598 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -41.058 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -552.994498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.994498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.775396 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.001 local terms energy: -144.180242 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -498.414692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.414692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.179981 (E_RNA) where: Base-Base interactions energy: -372.854 where: short stacking energy: -143.179 Base-Backbone interact. energy: 6.047 local terms energy: -133.372214 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -492.885008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.885008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.867283 (E_RNA) where: Base-Base interactions energy: -385.222 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.696 local terms energy: -107.948647 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -472.539235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.539235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.915397 (E_RNA) where: Base-Base interactions energy: -358.612 where: short stacking energy: -129.937 Base-Backbone interact. energy: 0.194 local terms energy: -115.497210 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -605.268908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.268908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.519032 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.000 local terms energy: -170.026031 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -591.203322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.203322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.723571 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.001 local terms energy: -161.437366 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -577.037408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.037408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690750 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.589 local terms energy: -149.544521 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -576.320918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.320918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761443 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.038 local terms energy: -148.344014 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -585.141853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950408 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.163 local terms energy: -148.835840 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -51.643 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: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -576.995401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.995401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560357 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.001 local terms energy: -155.827250 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -523.436257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.436257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.794897 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -144.733 Base-Backbone interact. energy: 1.517 local terms energy: -136.992404 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -499.502438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.502438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.009323 (E_RNA) where: Base-Base interactions energy: -378.841 where: short stacking energy: -137.033 Base-Backbone interact. energy: 0.858 local terms energy: -124.026327 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -493.035922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.035922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.254072 (E_RNA) where: Base-Base interactions energy: -359.746 where: short stacking energy: -139.089 Base-Backbone interact. energy: -2.881 local terms energy: -132.627123 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -468.234271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.234271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.643820 (E_RNA) where: Base-Base interactions energy: -350.404 where: short stacking energy: -128.459 Base-Backbone interact. energy: -0.512 local terms energy: -120.727624 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -605.976699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.976699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244165 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.588 local terms energy: -171.031699 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -52.044 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: 336 Temperature: 0.950000 Total energy: -595.417885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.417885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.990635 (E_RNA) where: Base-Base interactions energy: -444.464 where: short stacking energy: -174.151 Base-Backbone interact. energy: -0.001 local terms energy: -151.525826 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.398 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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -595.623361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.962929 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.000 local terms energy: -161.189492 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -596.585140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.585140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039654 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.002 local terms energy: -171.687916 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -583.890343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.890343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284175 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.001 local terms energy: -157.212419 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -582.767530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.767530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414687 (E_RNA) where: Base-Base interactions energy: -423.466 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.001 local terms energy: -159.946925 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -48.569 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -531.276737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.276737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.898112 (E_RNA) where: Base-Base interactions energy: -397.781 where: short stacking energy: -152.581 Base-Backbone interact. energy: -1.298 local terms energy: -132.819602 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -507.626898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.626898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.277892 (E_RNA) where: Base-Base interactions energy: -369.989 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.655 local terms energy: -140.634328 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 3.651 (S_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: 336 Temperature: 1.300000 Total energy: -486.054288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.054288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.568943 (E_RNA) where: Base-Base interactions energy: -371.900 where: short stacking energy: -136.132 Base-Backbone interact. energy: 1.065 local terms energy: -118.733600 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -457.908811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.908811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.594127 (E_RNA) where: Base-Base interactions energy: -343.888 where: short stacking energy: -125.355 Base-Backbone interact. energy: 1.123 local terms energy: -117.829732 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -598.987235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.987235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.244578 (E_RNA) where: Base-Base interactions energy: -441.415 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.024 local terms energy: -157.805643 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -47.717 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -592.484442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.484442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.779904 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.417 local terms energy: -158.983678 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -592.755593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.755593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286659 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.001 local terms energy: -166.241309 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -582.387379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595011 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.001 local terms energy: -150.514807 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -584.981660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.981660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.094397 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.001 local terms energy: -162.837090 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -569.470938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.470938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.797239 (E_RNA) where: Base-Base interactions energy: -420.303 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.001 local terms energy: -149.492924 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -517.287405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.287405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.605702 (E_RNA) where: Base-Base interactions energy: -387.855 where: short stacking energy: -142.393 Base-Backbone interact. energy: 0.090 local terms energy: -130.841029 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -38.100 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -498.237984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.756579 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -138.450 Base-Backbone interact. energy: 3.535 local terms energy: -128.478276 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -505.941434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.941434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.340211 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -140.409 Base-Backbone interact. energy: 0.470 local terms energy: -133.159307 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -471.492002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.492002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.397661 (E_RNA) where: Base-Base interactions energy: -361.470 where: short stacking energy: -123.072 Base-Backbone interact. energy: 4.055 local terms energy: -115.982322 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 1.906 (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: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -606.619628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.619628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.843630 (E_RNA) where: Base-Base interactions energy: -449.139 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.001 local terms energy: -157.703965 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.747 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: 338 Temperature: 0.950000 Total energy: -602.626923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.626923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997385 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.000 local terms energy: -160.960877 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -52.025 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -592.396204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.396204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156712 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.001 local terms energy: -158.069922 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -47.950 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -590.261667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.261667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.400441 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.043 local terms energy: -158.769809 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -48.921 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: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -577.274895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.274895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690383 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.001 local terms energy: -154.896483 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.260 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: 338 Temperature: 1.150000 Total energy: -571.284548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.580176 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.789 local terms energy: -139.114807 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -529.308506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.308506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235866 (E_RNA) where: Base-Base interactions energy: -391.790 where: short stacking energy: -141.757 Base-Backbone interact. energy: -1.155 local terms energy: -137.290401 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -509.594579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.594579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.408554 (E_RNA) where: Base-Base interactions energy: -381.655 where: short stacking energy: -133.880 Base-Backbone interact. energy: 1.328 local terms energy: -130.080764 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -38.553 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -484.327477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.327477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.266490 (E_RNA) where: Base-Base interactions energy: -358.758 where: short stacking energy: -127.792 Base-Backbone interact. energy: -0.248 local terms energy: -129.260577 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -501.316598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.316598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.946327 (E_RNA) where: Base-Base interactions energy: -377.774 where: short stacking energy: -132.809 Base-Backbone interact. energy: 3.799 local terms energy: -129.971130 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -605.869262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.869262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.974959 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.000 local terms energy: -162.921228 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -592.195585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.195585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.398387 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.000 local terms energy: -161.272105 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -593.826176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.826176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275549 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.001 local terms energy: -161.707281 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.258 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: 339 Temperature: 1.050000 Total energy: -587.128678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.128678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.386794 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.279 local terms energy: -163.166373 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -575.275236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.275236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.651297 (E_RNA) where: Base-Base interactions energy: -431.518 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.005 local terms energy: -144.128619 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -569.174624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.174624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.656468 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.002 local terms energy: -155.738240 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.433 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -524.554731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.554731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.348416 (E_RNA) where: Base-Base interactions energy: -398.636 where: short stacking energy: -148.863 Base-Backbone interact. energy: 2.539 local terms energy: -129.251262 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -39.395 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: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -510.237141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.237141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809694 (E_RNA) where: Base-Base interactions energy: -365.174 where: short stacking energy: -134.994 Base-Backbone interact. energy: -0.208 local terms energy: -146.427593 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -40.022 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -477.878190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.878190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.546811 (E_RNA) where: Base-Base interactions energy: -356.597 where: short stacking energy: -124.735 Base-Backbone interact. energy: 0.109 local terms energy: -126.059549 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -490.704324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.704324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.797771 (E_RNA) where: Base-Base interactions energy: -365.569 where: short stacking energy: -129.961 Base-Backbone interact. energy: 3.162 local terms energy: -132.391430 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -42.337 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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -598.102221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.102221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370040 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.041 local terms energy: -161.339617 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -595.875842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.875842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134442 (E_RNA) where: Base-Base interactions energy: -441.713 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.001 local terms energy: -154.421016 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.496 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -594.528509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.528509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671452 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.166 local terms energy: -162.124964 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -592.973121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.973121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278784 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.002 local terms energy: -156.598400 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -52.494 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -580.665948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.665948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778973 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.492 local terms energy: -156.927101 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -46.553 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: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -570.056104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.056104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.160366 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.002 local terms energy: -146.943139 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -47.509 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: 340 Temperature: 1.200000 Total energy: -527.314036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.314036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.615953 (E_RNA) where: Base-Base interactions energy: -384.676 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.678 local terms energy: -142.261860 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -512.178730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.178730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532366 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -138.117 Base-Backbone interact. energy: 0.177 local terms energy: -130.532405 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -34.583 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -480.293701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.293701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.534418 (E_RNA) where: Base-Base interactions energy: -351.740 where: short stacking energy: -134.416 Base-Backbone interact. energy: -0.434 local terms energy: -129.360137 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -489.865623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.865623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.790553 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.409 local terms energy: -124.188742 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -597.267120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.267120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.497002 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.043 local terms energy: -159.413105 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -596.099678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706931 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.041 local terms energy: -164.632324 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -50.870 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -588.185603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507824 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.001 local terms energy: -164.915702 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.035 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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -584.338538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.338538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432514 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.003 local terms energy: -152.617337 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -584.544739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.729552 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.002 local terms energy: -156.975762 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -562.436933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.436933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.767897 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -151.788 Base-Backbone interact. energy: 0.112 local terms energy: -153.434716 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -49.509 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: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -528.851242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.851242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.768807 (E_RNA) where: Base-Base interactions energy: -396.302 where: short stacking energy: -145.546 Base-Backbone interact. energy: 1.727 local terms energy: -137.194318 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -498.400853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.400853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.634860 (E_RNA) where: Base-Base interactions energy: -370.453 where: short stacking energy: -142.602 Base-Backbone interact. energy: 6.778 local terms energy: -139.959876 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -491.487488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.487488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.942560 (E_RNA) where: Base-Base interactions energy: -375.874 where: short stacking energy: -135.244 Base-Backbone interact. energy: 5.448 local terms energy: -122.516835 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -40.983 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: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -504.852294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.852294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.791236 (E_RNA) where: Base-Base interactions energy: -378.031 where: short stacking energy: -140.377 Base-Backbone interact. energy: 4.170 local terms energy: -134.930099 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.789378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.789378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.020825 (E_RNA) where: Base-Base interactions energy: -437.777 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.156 local terms energy: -161.087396 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -596.727919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.727919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273305 (E_RNA) where: Base-Base interactions energy: -433.468 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.001 local terms energy: -163.805092 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -49.028 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -587.913579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.913579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.174313 (E_RNA) where: Base-Base interactions energy: -440.536 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.007 local terms energy: -147.631055 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -47.620 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -582.901342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353918 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.291 local terms energy: -165.633760 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -48.936 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -569.737425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551567 (E_RNA) where: Base-Base interactions energy: -423.184 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.042 local terms energy: -147.324909 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.510 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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -576.043518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431047 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -155.052 Base-Backbone interact. energy: 0.339 local terms energy: -154.382216 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -502.584163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.584163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.588979 (E_RNA) where: Base-Base interactions energy: -373.457 where: short stacking energy: -138.121 Base-Backbone interact. energy: 0.858 local terms energy: -133.398576 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -502.195959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.195959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.963977 (E_RNA) where: Base-Base interactions energy: -373.313 where: short stacking energy: -136.151 Base-Backbone interact. energy: 2.125 local terms energy: -131.776121 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -481.361276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.361276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.830084 (E_RNA) where: Base-Base interactions energy: -354.150 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.169 local terms energy: -131.537559 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -493.066361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.066361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.888353 (E_RNA) where: Base-Base interactions energy: -364.874 where: short stacking energy: -139.027 Base-Backbone interact. energy: 1.988 local terms energy: -135.002485 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 4.822 (S_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: 343 Temperature: 0.900000 Total energy: -620.958964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.958964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.046296 (E_RNA) where: Base-Base interactions energy: -448.144 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.000 local terms energy: -172.901910 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -48.981 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -593.189224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.189224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286982 (E_RNA) where: Base-Base interactions energy: -427.988 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.159 local terms energy: -165.140433 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.533 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -597.270981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.270981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797314 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.001 local terms energy: -163.834992 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -600.132033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.132033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.635921 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.028 local terms energy: -163.940970 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -578.798041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.798041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.931912 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.003 local terms energy: -152.736877 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -573.370533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.370533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.976441 (E_RNA) where: Base-Base interactions energy: -419.953 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.005 local terms energy: -154.018339 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -521.921348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.921348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.780634 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -138.292 Base-Backbone interact. energy: 4.819 local terms energy: -147.653792 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -507.620000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.620000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.737990 (E_RNA) where: Base-Base interactions energy: -373.678 where: short stacking energy: -132.039 Base-Backbone interact. energy: -1.852 local terms energy: -135.208276 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -514.166385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.166385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.642691 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -144.582 Base-Backbone interact. energy: 1.816 local terms energy: -135.196913 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -38.980 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -461.606288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.606288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.995929 (E_RNA) where: Base-Base interactions energy: -336.698 where: short stacking energy: -122.100 Base-Backbone interact. energy: 1.153 local terms energy: -131.450521 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -35.938 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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -609.230527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.230527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.605526 (E_RNA) where: Base-Base interactions energy: -444.403 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.000 local terms energy: -165.202644 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -597.689840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.003253 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.577 local terms energy: -159.964113 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -592.470609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.686415 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.043 local terms energy: -161.781269 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -50.343 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -581.645085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993026 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.004 local terms energy: -151.573160 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.786 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: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -583.056050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.056050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.257646 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.007 local terms energy: -156.949526 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -579.221710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.221710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494247 (E_RNA) where: Base-Base interactions energy: -422.379 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.001 local terms energy: -157.114640 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.274 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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -517.373996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.373996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.988092 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -143.194 Base-Backbone interact. energy: 3.764 local terms energy: -137.650817 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -510.668850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.668850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.658979 (E_RNA) where: Base-Base interactions energy: -378.890 where: short stacking energy: -137.942 Base-Backbone interact. energy: -1.278 local terms energy: -134.167904 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -509.052957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.052957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.676857 (E_RNA) where: Base-Base interactions energy: -371.294 where: short stacking energy: -139.258 Base-Backbone interact. energy: 0.331 local terms energy: -138.714377 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -445.441519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.441519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.978909 (E_RNA) where: Base-Base interactions energy: -336.135 where: short stacking energy: -123.838 Base-Backbone interact. energy: 4.317 local terms energy: -120.160596 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 6.537 (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: 345 Temperature: 0.900000 Total energy: -610.096147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.096147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.726317 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.000 local terms energy: -168.441009 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.164 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: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -595.821631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.821631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.916686 (E_RNA) where: Base-Base interactions energy: -435.846 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.004 local terms energy: -160.066698 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -51.714 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: 345 Temperature: 1.000000 Total energy: -594.257009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.415281 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.003 local terms energy: -162.576617 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.772 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: 345 Temperature: 1.050000 Total energy: -581.392246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.392246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598120 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.001 local terms energy: -153.929319 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -576.372805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.372805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.998431 (E_RNA) where: Base-Base interactions energy: -415.162 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.001 local terms energy: -162.587991 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -530.136346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.136346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.498749 (E_RNA) where: Base-Base interactions energy: -394.800 where: short stacking energy: -148.973 Base-Backbone interact. energy: 1.687 local terms energy: -138.824125 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -577.707242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.053212 (E_RNA) where: Base-Base interactions energy: -425.712 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.002 local terms energy: -152.338616 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -51.455 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -504.093697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.093697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.842675 (E_RNA) where: Base-Base interactions energy: -381.456 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.797 local terms energy: -124.136077 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -507.151881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.151881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.800143 (E_RNA) where: Base-Base interactions energy: -367.273 where: short stacking energy: -140.568 Base-Backbone interact. energy: -1.645 local terms energy: -139.882503 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -454.863038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.863038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.675627 (E_RNA) where: Base-Base interactions energy: -337.602 where: short stacking energy: -124.260 Base-Backbone interact. energy: 0.274 local terms energy: -124.347514 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -607.016097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225797 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.001 local terms energy: -171.203045 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -586.116251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.664891 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.001 local terms energy: -154.024992 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -588.659515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.726086 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.069 local terms energy: -157.109740 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -587.353982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.353982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.457231 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.002 local terms energy: -151.859560 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -575.696411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.696411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.993465 (E_RNA) where: Base-Base interactions energy: -416.430 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.003 local terms energy: -159.560455 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.403 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: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -524.227246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.227246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.012754 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -144.075 Base-Backbone interact. energy: 1.262 local terms energy: -133.315393 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -561.910279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.910279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.882289 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.157 local terms energy: -151.699523 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -48.056 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -515.767448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.767448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.109964 (E_RNA) where: Base-Base interactions energy: -370.763 where: short stacking energy: -144.946 Base-Backbone interact. energy: -0.977 local terms energy: -146.369118 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -497.984847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.690684 (E_RNA) where: Base-Base interactions energy: -369.422 where: short stacking energy: -139.704 Base-Backbone interact. energy: 2.244 local terms energy: -134.512688 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -412.268966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.268966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.240129 (E_RNA) where: Base-Base interactions energy: -310.437 where: short stacking energy: -110.427 Base-Backbone interact. energy: 2.500 local terms energy: -111.303167 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -601.407238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628223 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.004 local terms energy: -164.343259 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -595.582448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.582448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.806287 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.007 local terms energy: -170.880236 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -48.536 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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -583.006235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.006235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404299 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.002 local terms energy: -148.211016 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -584.564455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.564455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.649353 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.002 local terms energy: -150.581337 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.854 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: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -579.620365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.620365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.018406 (E_RNA) where: Base-Base interactions energy: -428.288 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.000 local terms energy: -151.729737 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -575.237742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570572 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.009 local terms energy: -151.800497 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -517.817779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.817779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.022882 (E_RNA) where: Base-Base interactions energy: -396.341 where: short stacking energy: -150.472 Base-Backbone interact. energy: 3.665 local terms energy: -125.346246 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -523.929120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.929120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.296381 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -148.171 Base-Backbone interact. energy: 3.487 local terms energy: -134.388228 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -496.575451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.575451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.701306 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -136.292 Base-Backbone interact. energy: -0.921 local terms energy: -125.514559 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -431.353214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.353214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.486475 (E_RNA) where: Base-Base interactions energy: -314.605 where: short stacking energy: -113.387 Base-Backbone interact. energy: -0.317 local terms energy: -121.564187 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -608.530555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.530555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732607 (E_RNA) where: Base-Base interactions energy: -443.699 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.281 local terms energy: -164.753089 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -607.353758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.353758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.725047 (E_RNA) where: Base-Base interactions energy: -444.726 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.002 local terms energy: -163.710869 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -585.734699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113663 (E_RNA) where: Base-Base interactions energy: -430.049 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.001 local terms energy: -156.848096 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.166 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: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -578.513261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.513261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.828189 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.001 local terms energy: -157.225203 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.808 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: 348 Temperature: 1.100000 Total energy: -573.048549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.787459 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.004 local terms energy: -151.015519 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -48.868 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: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -569.154961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.154961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.689680 (E_RNA) where: Base-Base interactions energy: -419.137 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.001 local terms energy: -150.551798 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -49.977 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: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -518.654379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.654379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.255739 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -143.132 Base-Backbone interact. energy: -0.211 local terms energy: -127.340155 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -40.077 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: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -511.491081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.491081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.117254 (E_RNA) where: Base-Base interactions energy: -382.309 where: short stacking energy: -141.760 Base-Backbone interact. energy: 2.238 local terms energy: -132.046814 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -508.082137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.082137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.113359 (E_RNA) where: Base-Base interactions energy: -376.754 where: short stacking energy: -139.759 Base-Backbone interact. energy: 3.426 local terms energy: -136.094155 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -432.824060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.824060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.595576 (E_RNA) where: Base-Base interactions energy: -320.386 where: short stacking energy: -120.898 Base-Backbone interact. energy: 0.065 local terms energy: -120.274443 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -604.315380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.315380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.488889 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.042 local terms energy: -170.734759 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -596.973127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.973127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.123146 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.004 local terms energy: -164.745719 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -601.954067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.954067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.094871 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.000 local terms energy: -161.880095 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.117 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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -569.608530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.608530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.852696 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.044 local terms energy: -150.931460 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -48.969 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: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -576.752986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.752986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991386 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.132 local terms energy: -148.618864 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -580.865286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.033181 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -158.425838 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -543.815089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.815089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.115897 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.620 local terms energy: -143.882726 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -496.879900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.879900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.772865 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -139.489 Base-Backbone interact. energy: -0.498 local terms energy: -123.302824 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -507.717638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.717638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.231579 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.994 local terms energy: -123.624314 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -38.039 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: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -426.831007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.831007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.192858 (E_RNA) where: Base-Base interactions energy: -324.583 where: short stacking energy: -124.178 Base-Backbone interact. energy: 0.950 local terms energy: -113.558988 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 10.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -606.079384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.079384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.135418 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -176.667 Base-Backbone interact. energy: -0.002 local terms energy: -162.145142 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -50.897 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -593.776619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.776619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.996786 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.003 local terms energy: -156.108352 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -591.348557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.348557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.956383 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.008 local terms energy: -147.760179 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.850 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -585.806226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.806226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.115043 (E_RNA) where: Base-Base interactions energy: -429.502 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.243 local terms energy: -156.370220 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -571.683616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.683616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045753 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.005 local terms energy: -145.979534 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.938 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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -581.320712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.320712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.845626 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.001 local terms energy: -159.002908 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -530.329167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.329167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.080893 (E_RNA) where: Base-Base interactions energy: -392.296 where: short stacking energy: -137.325 Base-Backbone interact. energy: 0.810 local terms energy: -141.595235 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 2.752 (S_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: 350 Temperature: 1.250000 Total energy: -519.246437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.246437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.628799 (E_RNA) where: Base-Base interactions energy: -388.392 where: short stacking energy: -140.734 Base-Backbone interact. energy: 2.679 local terms energy: -133.915264 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -39.390 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: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -501.821882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.821882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.174957 (E_RNA) where: Base-Base interactions energy: -379.973 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.652 local terms energy: -121.549884 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -443.552174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.552174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.811478 (E_RNA) where: Base-Base interactions energy: -333.629 where: short stacking energy: -117.111 Base-Backbone interact. energy: 1.566 local terms energy: -114.748411 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -603.005867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.005867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.206178 (E_RNA) where: Base-Base interactions energy: -438.463 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.001 local terms energy: -165.565329 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -593.167048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.472555 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.000 local terms energy: -158.615527 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -580.598762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.598762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986079 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.259 local terms energy: -155.833412 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -584.363158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.731018 (E_RNA) where: Base-Base interactions energy: -435.370 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.001 local terms energy: -149.360855 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.527 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: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -576.692588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.692588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.930022 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.000 local terms energy: -148.707555 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -565.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.913369 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.001 local terms energy: -147.457667 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -512.551249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.551249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.451755 (E_RNA) where: Base-Base interactions energy: -386.658 where: short stacking energy: -147.364 Base-Backbone interact. energy: 0.339 local terms energy: -128.133165 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -517.672423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.672423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.201853 (E_RNA) where: Base-Base interactions energy: -386.567 where: short stacking energy: -143.683 Base-Backbone interact. energy: -1.288 local terms energy: -130.346655 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -39.123 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: 351 Temperature: 1.300000 Total energy: -504.108279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.108279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.858228 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -132.651 Base-Backbone interact. energy: 3.172 local terms energy: -138.326551 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -35.432 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: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -441.826839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.826839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.516849 (E_RNA) where: Base-Base interactions energy: -332.182 where: short stacking energy: -119.203 Base-Backbone interact. energy: 0.606 local terms energy: -113.941133 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -604.451228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.451228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.671236 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.000 local terms energy: -167.887809 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -602.114042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.114042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506828 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.001 local terms energy: -160.814014 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -592.019729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076662 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.000 local terms energy: -157.290230 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -577.998314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.998314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485184 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.001 local terms energy: -142.240860 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.487 (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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -564.378038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.378038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664693 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.006 local terms energy: -144.935317 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -571.075585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.075585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397525 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.016 local terms energy: -146.229679 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -509.203565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.203565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.483795 (E_RNA) where: Base-Base interactions energy: -371.347 where: short stacking energy: -135.759 Base-Backbone interact. energy: -0.623 local terms energy: -138.513962 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -39.943 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: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -519.670431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.670431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.033958 (E_RNA) where: Base-Base interactions energy: -390.814 where: short stacking energy: -147.299 Base-Backbone interact. energy: -0.540 local terms energy: -130.680607 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -37.468 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: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -443.773656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.773656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.318518 (E_RNA) where: Base-Base interactions energy: -326.596 where: short stacking energy: -118.710 Base-Backbone interact. energy: 0.256 local terms energy: -119.979045 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -496.090814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.090814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.944668 (E_RNA) where: Base-Base interactions energy: -368.619 where: short stacking energy: -130.404 Base-Backbone interact. energy: 0.557 local terms energy: -128.882177 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -607.887478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.887478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.133065 (E_RNA) where: Base-Base interactions energy: -442.455 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.001 local terms energy: -166.526943 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -602.814881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.814881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.028106 (E_RNA) where: Base-Base interactions energy: -448.470 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.258 local terms energy: -154.300294 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -595.158561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.600269 (E_RNA) where: Base-Base interactions energy: -435.445 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.001 local terms energy: -160.154413 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -589.229871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.229871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454597 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.001 local terms energy: -159.711585 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -572.599627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982832 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.005 local terms energy: -155.366373 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -46.764 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: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -525.517715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.517715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.746453 (E_RNA) where: Base-Base interactions energy: -389.665 where: short stacking energy: -141.633 Base-Backbone interact. energy: -1.093 local terms energy: -134.987975 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -556.431645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.431645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863305 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -165.903 Base-Backbone interact. energy: 0.133 local terms energy: -143.776451 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -512.756982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.756982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.886348 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -131.572 Base-Backbone interact. energy: -1.208 local terms energy: -133.232249 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -468.568616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.568616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.501352 (E_RNA) where: Base-Base interactions energy: -346.169 where: short stacking energy: -125.429 Base-Backbone interact. energy: -0.935 local terms energy: -129.396470 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -500.503654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.503654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.868311 (E_RNA) where: Base-Base interactions energy: -383.632 where: short stacking energy: -135.290 Base-Backbone interact. energy: 6.730 local terms energy: -123.966098 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -39.604 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: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -606.358658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.477860 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.000 local terms energy: -161.999308 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.636 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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -595.508944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.045146 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.001 local terms energy: -156.627057 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -47.868 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: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -589.991540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.991540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.216503 (E_RNA) where: Base-Base interactions energy: -436.844 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.001 local terms energy: -154.012570 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -589.674217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.674217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.298529 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.001 local terms energy: -160.072937 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.540 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -576.661351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.661351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.751065 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.001 local terms energy: -156.839688 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -531.996896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.996896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.499471 (E_RNA) where: Base-Base interactions energy: -389.938 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.749 local terms energy: -141.812275 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -573.978996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.978996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.261997 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.003 local terms energy: -160.159173 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -49.893 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: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -516.703518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.703518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.710476 (E_RNA) where: Base-Base interactions energy: -376.385 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.653 local terms energy: -142.672182 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -506.942696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.942696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.029477 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.037 local terms energy: -138.560499 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -448.634212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.634212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.280805 (E_RNA) where: Base-Base interactions energy: -339.411 where: short stacking energy: -123.639 Base-Backbone interact. energy: -0.216 local terms energy: -114.654401 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -602.506262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.506262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.565129 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.124 local terms energy: -162.320035 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -600.779099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.779099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.920304 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -166.819 Base-Backbone interact. energy: 0.017 local terms energy: -163.697957 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.312 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -593.617549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.960698 (E_RNA) where: Base-Base interactions energy: -432.398 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.282 local terms energy: -161.657544 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -586.949790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554806 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.001 local terms energy: -153.607909 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -49.224 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -578.100091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177895 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.123 local terms energy: -154.098677 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -582.362687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.639961 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.416 local terms energy: -157.118464 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.980 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: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -530.924492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.924492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.632006 (E_RNA) where: Base-Base interactions energy: -388.419 where: short stacking energy: -149.118 Base-Backbone interact. energy: 1.468 local terms energy: -145.807574 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -513.645655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.645655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.308306 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -138.612 Base-Backbone interact. energy: -0.826 local terms energy: -136.862594 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -494.618658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.618658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.385776 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -140.444 Base-Backbone interact. energy: -1.107 local terms energy: -117.937339 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -455.535904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.535904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.578780 (E_RNA) where: Base-Base interactions energy: -341.078 where: short stacking energy: -126.584 Base-Backbone interact. energy: 0.387 local terms energy: -117.887935 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -611.216508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.216508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.699682 (E_RNA) where: Base-Base interactions energy: -447.523 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.122 local terms energy: -164.054381 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -52.014 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -599.746071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.746071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.078049 (E_RNA) where: Base-Base interactions energy: -436.483 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.043 local terms energy: -163.551609 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -588.052283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.052283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328101 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.413 local terms energy: -159.282840 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.129 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -587.514341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.514341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176191 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.165 local terms energy: -162.303517 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.662 (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: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -580.740331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.963580 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.004 local terms energy: -145.437790 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -49.643 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -572.334568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443940 (E_RNA) where: Base-Base interactions energy: -422.165 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.043 local terms energy: -150.236189 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -49.239 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: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -520.336912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.336912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.988836 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -143.441 Base-Backbone interact. energy: 1.898 local terms energy: -137.510200 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -36.724 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: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -510.984892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.984892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.910676 (E_RNA) where: Base-Base interactions energy: -389.544 where: short stacking energy: -143.993 Base-Backbone interact. energy: 4.436 local terms energy: -129.802889 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 3.926 (S_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: 356 Temperature: 1.300000 Total energy: -489.988096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.988096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.750689 (E_RNA) where: Base-Base interactions energy: -365.381 where: short stacking energy: -128.952 Base-Backbone interact. energy: 1.421 local terms energy: -128.790168 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -463.746914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.746914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.656115 (E_RNA) where: Base-Base interactions energy: -341.527 where: short stacking energy: -128.478 Base-Backbone interact. energy: -0.079 local terms energy: -127.050410 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -611.293081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.293081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.382605 (E_RNA) where: Base-Base interactions energy: -452.562 where: short stacking energy: -175.901 Base-Backbone interact. energy: -0.577 local terms energy: -159.488919 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -605.615680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.615680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.167513 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.170 local terms energy: -161.296815 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -590.138500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.549102 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.002 local terms energy: -150.342897 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.385 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -576.488251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.488251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.919805 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.042 local terms energy: -148.931660 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -579.453940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.788437 (E_RNA) where: Base-Base interactions energy: -424.881 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.000 local terms energy: -154.907260 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.384 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -573.424767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.424767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.380349 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.002 local terms energy: -160.685108 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.668 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -527.969253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.969253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.962573 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -135.179 Base-Backbone interact. energy: 0.075 local terms energy: -145.668979 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -39.457 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -499.792811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.440917 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.213 local terms energy: -111.873709 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -502.187278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.187278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.287877 (E_RNA) where: Base-Base interactions energy: -377.950 where: short stacking energy: -134.175 Base-Backbone interact. energy: -1.086 local terms energy: -126.251757 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -453.080650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.080650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.279492 (E_RNA) where: Base-Base interactions energy: -338.806 where: short stacking energy: -118.255 Base-Backbone interact. energy: 0.349 local terms energy: -119.822987 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 5.199 (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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -602.697525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.697525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.938952 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.001 local terms energy: -170.404603 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -605.257080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.647396 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.003 local terms energy: -166.265061 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -592.592652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.592652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739834 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.000 local terms energy: -155.508736 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -595.984152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.984152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374020 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.453 local terms energy: -162.476527 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -574.910930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.910930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.193802 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.027 local terms energy: -143.939991 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -567.715067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.715067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941427 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.214 local terms energy: -147.297661 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -49.923 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -491.628790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.628790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.313639 (E_RNA) where: Base-Base interactions energy: -371.987 where: short stacking energy: -138.531 Base-Backbone interact. energy: 0.538 local terms energy: -122.864480 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -515.984281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.984281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.980276 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -149.958 Base-Backbone interact. energy: 1.794 local terms energy: -132.064417 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -469.058901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.058901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.162959 (E_RNA) where: Base-Base interactions energy: -356.531 where: short stacking energy: -127.291 Base-Backbone interact. energy: 1.917 local terms energy: -115.548991 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -494.573799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.573799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.787924 (E_RNA) where: Base-Base interactions energy: -357.099 where: short stacking energy: -133.637 Base-Backbone interact. energy: -0.519 local terms energy: -138.169693 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -604.338810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.338810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.890411 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.002 local terms energy: -166.457201 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -48.261 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: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -596.513201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.513201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.861881 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.000 local terms energy: -160.256029 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -587.450324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.450324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.971081 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.244 local terms energy: -165.968041 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -50.970 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -582.501979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.501979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688802 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.002 local terms energy: -160.082731 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -578.545923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.545923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.943308 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.010 local terms energy: -164.416466 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.430 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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -557.067114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.873976 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.005 local terms energy: -149.201556 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -504.470328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.470328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.254053 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -133.086 Base-Backbone interact. energy: -0.644 local terms energy: -121.659667 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -37.988 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: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -513.237125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.237125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.906723 (E_RNA) where: Base-Base interactions energy: -389.066 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.410 local terms energy: -124.430143 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -40.062 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -465.159494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.159494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.783871 (E_RNA) where: Base-Base interactions energy: -336.767 where: short stacking energy: -122.417 Base-Backbone interact. energy: 2.340 local terms energy: -135.356888 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -485.588272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.588272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.165872 (E_RNA) where: Base-Base interactions energy: -356.624 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.215 local terms energy: -130.327245 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -607.450590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.450590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781680 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.290 local terms energy: -167.832577 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -603.497595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.922007 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.001 local terms energy: -168.160529 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -52.231 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: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -583.751970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.458437 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.002 local terms energy: -155.056317 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -578.355521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.355521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.047492 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.281 local terms energy: -158.860836 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -571.558313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.702085 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.004 local terms energy: -141.006155 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -568.879309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.175870 (E_RNA) where: Base-Base interactions energy: -405.789 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.002 local terms energy: -163.384710 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -49.209 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -528.339427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258664 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -144.321 Base-Backbone interact. energy: 0.148 local terms energy: -145.340294 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -490.485673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.485673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.947767 (E_RNA) where: Base-Base interactions energy: -370.960 where: short stacking energy: -121.488 Base-Backbone interact. energy: 0.728 local terms energy: -123.716279 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -507.770734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.770734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.335019 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -143.734 Base-Backbone interact. energy: 2.077 local terms energy: -126.824898 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -469.042989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.042989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.454462 (E_RNA) where: Base-Base interactions energy: -368.261 where: short stacking energy: -133.187 Base-Backbone interact. energy: 0.006 local terms energy: -105.199348 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 4.411 (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: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -603.173988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.173988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.326063 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.001 local terms energy: -162.585296 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -588.431225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.431225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.678271 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.002 local terms energy: -155.368333 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -596.579839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998637 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.003 local terms energy: -153.374317 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -52.196 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -582.915185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.408450 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.001 local terms energy: -156.023120 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -571.652299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.652299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.841409 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.003 local terms energy: -152.167420 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -531.960923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.960923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.482046 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -144.127 Base-Backbone interact. energy: 3.131 local terms energy: -147.453801 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -563.793601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112411 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.007 local terms energy: -143.804972 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -47.811 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: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -517.082949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.082949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.990090 (E_RNA) where: Base-Base interactions energy: -380.275 where: short stacking energy: -138.780 Base-Backbone interact. energy: 0.853 local terms energy: -139.568093 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -490.835837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.835837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.354054 (E_RNA) where: Base-Base interactions energy: -377.069 where: short stacking energy: -138.304 Base-Backbone interact. energy: -0.420 local terms energy: -116.865646 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -480.606467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.606467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.895485 (E_RNA) where: Base-Base interactions energy: -362.142 where: short stacking energy: -135.420 Base-Backbone interact. energy: 1.407 local terms energy: -124.160577 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -605.183526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.183526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.508588 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.002 local terms energy: -162.959239 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.820 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -593.936479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.573949 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.041 local terms energy: -162.246288 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -591.410935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.410935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809648 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.287 local terms energy: -150.707516 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.925 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -578.548269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.548269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830060 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.289 local terms energy: -160.037569 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -573.491723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.491723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.651601 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.010 local terms energy: -154.855166 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -529.162535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.162535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351165 (E_RNA) where: Base-Base interactions energy: -388.300 where: short stacking energy: -143.574 Base-Backbone interact. energy: 1.167 local terms energy: -143.218185 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -558.171320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.529306 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.007 local terms energy: -145.873912 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -510.214768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.214768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.128208 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -141.292 Base-Backbone interact. energy: -0.924 local terms energy: -141.749981 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 4.913 (S_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: 362 Temperature: 1.300000 Total energy: -492.985665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.985665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.530438 (E_RNA) where: Base-Base interactions energy: -369.466 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.478 local terms energy: -127.586524 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -472.514121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.514121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.643761 (E_RNA) where: Base-Base interactions energy: -340.071 where: short stacking energy: -118.604 Base-Backbone interact. energy: 0.362 local terms energy: -133.935097 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -605.080481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.080481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.313468 (E_RNA) where: Base-Base interactions energy: -445.813 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.041 local terms energy: -160.559094 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -597.338280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.338280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.699177 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.041 local terms energy: -159.876891 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.800 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: 363 Temperature: 1.000000 Total energy: -590.810635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.810635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.227271 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.594 local terms energy: -156.565082 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.813 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -585.511263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.511263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.222700 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -164.865 Base-Backbone interact. energy: 0.716 local terms energy: -160.485486 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -572.674312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.674312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.210590 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.005 local terms energy: -147.399337 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -47.275 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: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -566.924986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.924986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.469823 (E_RNA) where: Base-Base interactions energy: -418.249 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.244 local terms energy: -148.977050 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -502.033606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.033606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.705759 (E_RNA) where: Base-Base interactions energy: -369.256 where: short stacking energy: -137.762 Base-Backbone interact. energy: -1.333 local terms energy: -132.116108 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -37.765 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -512.654993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.654993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.562516 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -140.214 Base-Backbone interact. energy: 4.767 local terms energy: -134.497912 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -37.790 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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -470.460194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.460194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.252586 (E_RNA) where: Base-Base interactions energy: -357.873 where: short stacking energy: -131.503 Base-Backbone interact. energy: -0.594 local terms energy: -112.785490 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -37.557 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -477.328668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.328668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.486173 (E_RNA) where: Base-Base interactions energy: -365.074 where: short stacking energy: -135.713 Base-Backbone interact. energy: 0.190 local terms energy: -119.183554 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -600.328472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.328472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.657431 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.000 local terms energy: -167.778420 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -595.029355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.221410 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.005 local terms energy: -156.854945 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -592.038034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241587 (E_RNA) where: Base-Base interactions energy: -432.992 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.004 local terms energy: -159.245997 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -587.595992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.595992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.021768 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.001 local terms energy: -157.245502 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -586.322900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.322900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.669932 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.014 local terms energy: -153.594082 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -51.655 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -574.439452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.439452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.527052 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.000 local terms energy: -156.113232 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -530.087666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.087666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.978913 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -146.318 Base-Backbone interact. energy: -1.171 local terms energy: -133.133920 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -501.522166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.522166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.686623 (E_RNA) where: Base-Base interactions energy: -370.147 where: short stacking energy: -139.012 Base-Backbone interact. energy: 2.136 local terms energy: -134.675691 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -497.168549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.168549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.499619 (E_RNA) where: Base-Base interactions energy: -376.180 where: short stacking energy: -141.182 Base-Backbone interact. energy: 0.036 local terms energy: -130.593438 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -465.891660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.891660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.176664 (E_RNA) where: Base-Base interactions energy: -356.032 where: short stacking energy: -132.324 Base-Backbone interact. energy: 3.130 local terms energy: -119.274538 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -605.850193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.850193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.134757 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.000 local terms energy: -164.441901 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -607.169999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.169999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404189 (E_RNA) where: Base-Base interactions energy: -443.519 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.003 local terms energy: -163.881988 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.439 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: 365 Temperature: 1.000000 Total energy: -590.698062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004874 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.001 local terms energy: -157.496504 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -49.888 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: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -574.446931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.446931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707531 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.003 local terms energy: -154.695644 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -572.003497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.003497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.453654 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.001 local terms energy: -152.990548 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -567.005966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.005966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308281 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.001 local terms energy: -145.344102 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -505.987842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.987842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.358211 (E_RNA) where: Base-Base interactions energy: -378.779 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.741 local terms energy: -127.838731 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -496.528511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.528511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.822823 (E_RNA) where: Base-Base interactions energy: -371.598 where: short stacking energy: -133.020 Base-Backbone interact. energy: 0.472 local terms energy: -128.838170 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -506.709571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.709571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.018265 (E_RNA) where: Base-Base interactions energy: -381.934 where: short stacking energy: -139.219 Base-Backbone interact. energy: 1.585 local terms energy: -126.669666 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -468.092975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.092975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.792443 (E_RNA) where: Base-Base interactions energy: -353.308 where: short stacking energy: -132.434 Base-Backbone interact. energy: -0.815 local terms energy: -116.669853 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -598.766130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.766130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.071400 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.001 local terms energy: -164.317152 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -597.444438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.444438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.816429 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.000 local terms energy: -164.278451 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -595.563564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.563564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721355 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.007 local terms energy: -163.331805 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -51.923 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.985919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.985919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.417806 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.001 local terms energy: -158.566926 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -51.345 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: 366 Temperature: 1.100000 Total energy: -582.712158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.982515 (E_RNA) where: Base-Base interactions energy: -423.838 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.529 local terms energy: -158.615380 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.326 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -562.862127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.862127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.766187 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.001 local terms energy: -153.273140 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -50.001 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: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -513.879661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.879661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.257522 (E_RNA) where: Base-Base interactions energy: -384.975 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.547 local terms energy: -131.735437 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -505.822319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.822319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.198193 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -147.619 Base-Backbone interact. energy: 5.297 local terms energy: -124.986701 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -498.171224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.171224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.695232 (E_RNA) where: Base-Base interactions energy: -375.724 where: short stacking energy: -138.564 Base-Backbone interact. energy: -0.389 local terms energy: -122.582696 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -499.184103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.184103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.831307 (E_RNA) where: Base-Base interactions energy: -381.144 where: short stacking energy: -142.679 Base-Backbone interact. energy: 2.105 local terms energy: -120.791715 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -605.857342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.227287 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.001 local terms energy: -170.327570 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -52.888 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: 367 Temperature: 0.950000 Total energy: -598.024736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.024736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122687 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.000 local terms energy: -160.962233 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -584.275378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.275378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444884 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.004 local terms energy: -155.144215 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -582.073633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.255730 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.001 local terms energy: -148.051775 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -583.025069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.025069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.403450 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.002 local terms energy: -153.405124 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -51.041 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -568.074417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.220672 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.239 local terms energy: -137.566996 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -50.822 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: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -505.389227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.389227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.391053 (E_RNA) where: Base-Base interactions energy: -382.161 where: short stacking energy: -139.382 Base-Backbone interact. energy: 0.391 local terms energy: -125.620780 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 2.002 (S_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: 367 Temperature: 1.250000 Total energy: -510.380575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.380575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.134969 (E_RNA) where: Base-Base interactions energy: -379.654 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.740 local terms energy: -134.740675 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -500.368979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.368979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.213980 (E_RNA) where: Base-Base interactions energy: -364.983 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.356 local terms energy: -135.874670 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -38.841 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -494.801584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.801584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.104085 (E_RNA) where: Base-Base interactions energy: -361.721 where: short stacking energy: -133.356 Base-Backbone interact. energy: 0.543 local terms energy: -134.926059 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -610.257640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.257640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.361691 (E_RNA) where: Base-Base interactions energy: -446.982 where: short stacking energy: -171.847 Base-Backbone interact. energy: -0.478 local terms energy: -162.974364 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.011389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037497 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.005 local terms energy: -154.445418 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -587.706184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984972 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.005 local terms energy: -152.587649 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -591.464943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618376 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.005 local terms energy: -155.639377 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -578.415860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.861753 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.006 local terms energy: -152.765595 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -568.053773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.729153 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.001 local terms energy: -138.348749 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -511.234682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.234682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.523529 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -136.396 Base-Backbone interact. energy: -0.250 local terms energy: -132.417332 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -506.598457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.598457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.437274 (E_RNA) where: Base-Base interactions energy: -381.181 where: short stacking energy: -140.654 Base-Backbone interact. energy: 10.899 local terms energy: -137.155160 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -508.549655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.549655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.554067 (E_RNA) where: Base-Base interactions energy: -389.102 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.334 local terms energy: -122.117770 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 3.004 (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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -494.047738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.047738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.986207 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -138.619 Base-Backbone interact. energy: 0.459 local terms energy: -111.462164 where: bonds (distance) C4'-P energy: -7.537 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -608.983698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.983698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.270118 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.043 local terms energy: -168.149100 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -48.449 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: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -595.720247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.720247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112216 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.004 local terms energy: -160.476704 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -48.253 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: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -597.231858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.231858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.429631 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.000 local terms energy: -170.867086 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -593.359807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.359807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.681981 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.240 local terms energy: -159.463600 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -587.416694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.416694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550562 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.001 local terms energy: -151.452623 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -52.349 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -575.380427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.380427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.913423 (E_RNA) where: Base-Base interactions energy: -426.552 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.042 local terms energy: -150.094299 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -517.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.080714 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -142.667 Base-Backbone interact. energy: 0.528 local terms energy: -130.654205 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -502.306461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.306461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.156121 (E_RNA) where: Base-Base interactions energy: -374.072 where: short stacking energy: -134.229 Base-Backbone interact. energy: 3.445 local terms energy: -132.529868 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -507.574915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.574915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.229216 (E_RNA) where: Base-Base interactions energy: -374.292 where: short stacking energy: -137.772 Base-Backbone interact. energy: 1.807 local terms energy: -135.743567 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -39.690 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -487.983421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.983421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.650441 (E_RNA) where: Base-Base interactions energy: -378.227 where: short stacking energy: -130.011 Base-Backbone interact. energy: 1.879 local terms energy: -112.303150 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -37.500 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: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -605.589333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.589333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.928063 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.002 local terms energy: -169.896296 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -585.312859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.312859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.527695 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.002 local terms energy: -153.926502 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -595.731463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030477 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.127 local terms energy: -171.494761 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.980 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: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -588.368643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413749 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.001 local terms energy: -157.961962 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.045 (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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -567.899613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597324 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.600 local terms energy: -150.447324 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -577.954543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.954543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330429 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.005 local terms energy: -154.675565 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.189 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: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -518.686370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.686370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.303356 (E_RNA) where: Base-Base interactions energy: -392.178 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.462 local terms energy: -126.663090 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -500.736000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.736000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.604260 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.524 local terms energy: -118.867714 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -497.947516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.947516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.653418 (E_RNA) where: Base-Base interactions energy: -372.241 where: short stacking energy: -133.508 Base-Backbone interact. energy: 1.202 local terms energy: -127.613753 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -472.719566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.719566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.443444 (E_RNA) where: Base-Base interactions energy: -346.128 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.377 local terms energy: -128.938795 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -609.713914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.713914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.862809 (E_RNA) where: Base-Base interactions energy: -442.067 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.042 local terms energy: -167.754065 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -597.399574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.399574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791578 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.001 local terms energy: -157.136584 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -51.964 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: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -591.747238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159959 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.001 local terms energy: -155.801692 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -580.011711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.011711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057147 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.001 local terms energy: -149.375711 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -580.578729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.254154 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.043 local terms energy: -149.080488 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -531.466919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.466919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.851869 (E_RNA) where: Base-Base interactions energy: -394.203 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.119 local terms energy: -138.530187 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -553.060923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.060923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.262800 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -154.027 Base-Backbone interact. energy: -0.084 local terms energy: -134.638356 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -514.274661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.274661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.563818 (E_RNA) where: Base-Base interactions energy: -379.087 where: short stacking energy: -135.634 Base-Backbone interact. energy: 0.277 local terms energy: -135.753870 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -37.544 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: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -501.251803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.251803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.744987 (E_RNA) where: Base-Base interactions energy: -365.281 where: short stacking energy: -132.772 Base-Backbone interact. energy: 0.153 local terms energy: -137.617728 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -39.745 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -477.752010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.752010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.668318 (E_RNA) where: Base-Base interactions energy: -355.730 where: short stacking energy: -131.611 Base-Backbone interact. energy: -0.268 local terms energy: -125.669801 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -607.111522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.111522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.502662 (E_RNA) where: Base-Base interactions energy: -443.016 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.042 local terms energy: -164.543309 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -601.537299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.537299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.815256 (E_RNA) where: Base-Base interactions energy: -437.531 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.001 local terms energy: -164.283526 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -51.017 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -589.967445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.551094 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -164.766 Base-Backbone interact. energy: 0.369 local terms energy: -154.049555 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -585.732705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.732705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097095 (E_RNA) where: Base-Base interactions energy: -428.634 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.020 local terms energy: -157.775813 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -582.169413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.169413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.327784 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.000 local terms energy: -154.919169 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -507.104875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.104875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.786687 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -138.851 Base-Backbone interact. energy: 0.765 local terms energy: -120.680460 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -522.661353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.661353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.010213 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -146.589 Base-Backbone interact. energy: 4.444 local terms energy: -125.578664 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -544.446915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.446915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.834920 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.001 local terms energy: -139.809790 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -47.647 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: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -491.529033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.529033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.806485 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -139.333 Base-Backbone interact. energy: -0.342 local terms energy: -117.754795 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 4.277 (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: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -488.274592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.274592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.803945 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.257 local terms energy: -128.668711 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -600.445954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.582906 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.001 local terms energy: -161.110959 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -601.848998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.848998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.046958 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -169.726 Base-Backbone interact. energy: 0.058 local terms energy: -160.497544 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -590.140291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.651018 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.291 local terms energy: -160.257074 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -584.631381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.631381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.125071 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.003 local terms energy: -153.980820 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -581.755870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911346 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.124 local terms energy: -157.499657 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -534.868955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.868955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.411808 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.512 local terms energy: -131.114610 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -507.756735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.756735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.741844 (E_RNA) where: Base-Base interactions energy: -377.381 where: short stacking energy: -133.408 Base-Backbone interact. energy: 0.692 local terms energy: -132.052409 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -38.174 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -543.072642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.231589 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.076 local terms energy: -134.347468 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -44.152 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: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -491.886913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.886913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.008984 (E_RNA) where: Base-Base interactions energy: -364.341 where: short stacking energy: -136.040 Base-Backbone interact. energy: 1.846 local terms energy: -130.514722 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -481.160667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.160667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.766826 (E_RNA) where: Base-Base interactions energy: -348.856 where: short stacking energy: -121.737 Base-Backbone interact. energy: 1.426 local terms energy: -137.849591 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -594.925663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.925663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.168659 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.001 local terms energy: -158.466959 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -47.246 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -594.152096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.152096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866678 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.042 local terms energy: -154.261849 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -51.070 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: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -596.731038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.937451 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.043 local terms energy: -171.993895 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -51.206 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: 374 Temperature: 1.050000 Total energy: -579.547530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.963468 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.294 local terms energy: -148.401667 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -584.865192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098411 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.000 local terms energy: -150.511046 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -523.797774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.797774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.400085 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -150.104 Base-Backbone interact. energy: 1.791 local terms energy: -127.393489 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -568.420836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.420836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722092 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.002 local terms energy: -152.419599 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -495.029832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.029832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.097377 (E_RNA) where: Base-Base interactions energy: -368.454 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.113 local terms energy: -135.530488 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 9.068 (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: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -494.777320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.777320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.835833 (E_RNA) where: Base-Base interactions energy: -370.573 where: short stacking energy: -130.544 Base-Backbone interact. energy: -1.017 local terms energy: -125.103621 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -491.760168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.760168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.501001 (E_RNA) where: Base-Base interactions energy: -366.459 where: short stacking energy: -136.819 Base-Backbone interact. energy: 7.347 local terms energy: -134.388894 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -602.216556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.216556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516823 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.001 local terms energy: -165.826068 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.550 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -601.838094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.838094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533840 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.003 local terms energy: -165.807976 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -50.840 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: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -596.385476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072835 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.003 local terms energy: -160.990750 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -584.316761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.316761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563855 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.477 local terms energy: -152.256392 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -585.142680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.459527 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.000 local terms energy: -147.452097 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -11.089 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -563.377595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.377595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619193 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.124 local terms energy: -142.997217 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.367 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -522.859972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.859972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.303063 (E_RNA) where: Base-Base interactions energy: -386.974 where: short stacking energy: -136.094 Base-Backbone interact. energy: 1.873 local terms energy: -138.201597 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -486.699886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.699886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.029815 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -134.174 Base-Backbone interact. energy: -0.060 local terms energy: -118.540103 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -506.839933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.839933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.850434 (E_RNA) where: Base-Base interactions energy: -394.444 where: short stacking energy: -142.362 Base-Backbone interact. energy: 3.297 local terms energy: -116.703760 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -37.141 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -491.019489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.019489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.516267 (E_RNA) where: Base-Base interactions energy: -380.263 where: short stacking energy: -140.950 Base-Backbone interact. energy: -1.364 local terms energy: -111.031365 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -601.880227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.965217 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.013 local terms energy: -156.617512 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.190 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: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -593.286870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.286870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.430588 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.125 local terms energy: -155.022218 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -590.356548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.841854 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.000 local terms energy: -165.464133 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -583.012041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.424229 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.008 local terms energy: -150.671253 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.068 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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -590.191859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828277 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.082 local terms energy: -170.202251 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -556.642639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.642639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.125031 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.002 local terms energy: -142.445636 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -522.540980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.540980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.948940 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -142.164 Base-Backbone interact. energy: 0.335 local terms energy: -131.756832 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -41.742 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -495.541718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.541718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.925326 (E_RNA) where: Base-Base interactions energy: -376.219 where: short stacking energy: -138.732 Base-Backbone interact. energy: 1.136 local terms energy: -122.841752 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -476.032626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.032626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.449165 (E_RNA) where: Base-Base interactions energy: -359.833 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.474 local terms energy: -119.568765 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -496.172556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.172556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.115271 (E_RNA) where: Base-Base interactions energy: -378.912 where: short stacking energy: -135.940 Base-Backbone interact. energy: -1.794 local terms energy: -119.358919 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -609.727238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.727238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.928120 (E_RNA) where: Base-Base interactions energy: -450.082 where: short stacking energy: -171.332 Base-Backbone interact. energy: 0.268 local terms energy: -160.114272 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -588.355662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533632 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.001 local terms energy: -159.705705 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -50.444 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -597.073198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.620791 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.001 local terms energy: -158.138937 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -584.306929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.306929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.821019 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.003 local terms energy: -155.284868 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -49.803 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: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -589.378362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532118 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.156 local terms energy: -153.900678 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -47.205 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: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -563.891866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.043134 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.001 local terms energy: -143.182221 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -49.402 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: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -535.217095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.217095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.964109 (E_RNA) where: Base-Base interactions energy: -404.821 where: short stacking energy: -150.992 Base-Backbone interact. energy: 3.162 local terms energy: -134.305119 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -495.862228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.862228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.726651 (E_RNA) where: Base-Base interactions energy: -378.174 where: short stacking energy: -139.451 Base-Backbone interact. energy: 2.958 local terms energy: -123.617055 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -467.247205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.247205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.156259 (E_RNA) where: Base-Base interactions energy: -357.641 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.488 local terms energy: -114.026605 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 4.909 (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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -477.226909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.226909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.429914 (E_RNA) where: Base-Base interactions energy: -362.558 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.308 local terms energy: -117.602072 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -599.838341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.838341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.431447 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.077 local terms energy: -162.997091 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -596.715026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.944457 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.001 local terms energy: -165.105960 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -53.241 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: 378 Temperature: 1.000000 Total energy: -589.647814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853884 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.005 local terms energy: -157.006008 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -583.248522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.248522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.633668 (E_RNA) where: Base-Base interactions energy: -423.291 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.000 local terms energy: -162.475106 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -570.195469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.732297 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.001 local terms energy: -151.303235 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -566.673389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.673389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.216871 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.002 local terms energy: -148.499514 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.758 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -518.857965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.857965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.184921 (E_RNA) where: Base-Base interactions energy: -383.816 where: short stacking energy: -141.286 Base-Backbone interact. energy: 0.386 local terms energy: -135.754888 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -523.010420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.010420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.494923 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -148.142 Base-Backbone interact. energy: 2.736 local terms energy: -129.096910 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -482.303998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.303998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.118513 (E_RNA) where: Base-Base interactions energy: -345.154 where: short stacking energy: -137.653 Base-Backbone interact. energy: -0.360 local terms energy: -141.605029 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -470.496613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.496613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.724503 (E_RNA) where: Base-Base interactions energy: -351.292 where: short stacking energy: -127.309 Base-Backbone interact. energy: -0.381 local terms energy: -122.058139 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -598.847515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.847515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.400684 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.597 local terms energy: -170.221878 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.079 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -607.037822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.037822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.532872 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.001 local terms energy: -167.834836 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -52.676 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: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -590.265609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.542246 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.001 local terms energy: -166.377750 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -582.752646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.752646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067062 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -148.793162 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.034 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -576.274553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198600 (E_RNA) where: Base-Base interactions energy: -429.851 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.241 local terms energy: -147.106650 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -567.989105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.899945 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.239 local terms energy: -140.642781 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -49.056 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: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -520.718798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.718798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.732351 (E_RNA) where: Base-Base interactions energy: -388.559 where: short stacking energy: -147.459 Base-Backbone interact. energy: 0.157 local terms energy: -133.330581 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -500.976496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.976496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.461663 (E_RNA) where: Base-Base interactions energy: -368.438 where: short stacking energy: -131.954 Base-Backbone interact. energy: 0.353 local terms energy: -133.376680 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -493.487112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.487112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.909141 (E_RNA) where: Base-Base interactions energy: -366.454 where: short stacking energy: -133.650 Base-Backbone interact. energy: 2.278 local terms energy: -131.732489 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -484.424217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.424217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049959 (E_RNA) where: Base-Base interactions energy: -355.961 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.445 local terms energy: -130.644395 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 2.626 (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: 380 Temperature: 0.900000 Total energy: -609.975034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.975034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.081165 (E_RNA) where: Base-Base interactions energy: -445.854 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.156 local terms energy: -164.071356 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -587.069357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.069357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.520069 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.022 local terms energy: -163.984688 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -50.312 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -592.192394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439120 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.000 local terms energy: -157.412423 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -584.342160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702136 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.122 local terms energy: -158.194096 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -582.265599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.265599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681290 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.000 local terms energy: -160.200493 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -564.440163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.440163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.707434 (E_RNA) where: Base-Base interactions energy: -425.882 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.003 local terms energy: -138.822887 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -529.067643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.067643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.271513 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -144.163 Base-Backbone interact. energy: 0.408 local terms energy: -141.053840 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -515.940584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.940584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.338650 (E_RNA) where: Base-Base interactions energy: -400.109 where: short stacking energy: -147.690 Base-Backbone interact. energy: 1.427 local terms energy: -118.994346 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -492.333468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.333468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.975843 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -142.554 Base-Backbone interact. energy: 0.378 local terms energy: -120.239550 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -477.555747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.555747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.055189 (E_RNA) where: Base-Base interactions energy: -351.422 where: short stacking energy: -127.388 Base-Backbone interact. energy: -0.409 local terms energy: -127.223607 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -601.049224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.049224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.814042 (E_RNA) where: Base-Base interactions energy: -444.845 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.413 local terms energy: -156.555358 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -599.455712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.180875 (E_RNA) where: Base-Base interactions energy: -441.690 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.001 local terms energy: -158.489492 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -589.568257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.568257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.683982 (E_RNA) where: Base-Base interactions energy: -429.321 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.159 local terms energy: -160.203722 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -585.671457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.841886 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.002 local terms energy: -157.192446 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -587.061480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.061480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204585 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.006 local terms energy: -156.467641 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -564.899995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.899995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408957 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.222 local terms energy: -148.108620 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -531.475621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.475621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.017495 (E_RNA) where: Base-Base interactions energy: -391.525 where: short stacking energy: -149.277 Base-Backbone interact. energy: 2.537 local terms energy: -144.784431 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -512.193542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.193542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.312654 (E_RNA) where: Base-Base interactions energy: -376.470 where: short stacking energy: -139.545 Base-Backbone interact. energy: 0.108 local terms energy: -138.950615 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -503.933933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.933933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.476525 (E_RNA) where: Base-Base interactions energy: -378.946 where: short stacking energy: -144.839 Base-Backbone interact. energy: -0.947 local terms energy: -125.799416 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -479.235034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.235034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.215934 (E_RNA) where: Base-Base interactions energy: -361.579 where: short stacking energy: -132.784 Base-Backbone interact. energy: 0.608 local terms energy: -120.245221 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.898998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.898998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.365288 (E_RNA) where: Base-Base interactions energy: -443.151 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.002 local terms energy: -167.526783 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -597.593885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.898215 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.001 local terms energy: -158.127275 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -596.314555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.314555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.634305 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.290 local terms energy: -160.854446 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.434 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -582.284233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.649364 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.283 local terms energy: -150.500223 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -50.488 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -569.625337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.625337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.158116 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.140 local terms energy: -146.186754 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -574.627912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.627912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976435 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.122 local terms energy: -155.641929 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -519.751172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.751172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264005 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.368 local terms energy: -123.427761 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -39.788 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: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -505.551367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.551367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.961854 (E_RNA) where: Base-Base interactions energy: -386.067 where: short stacking energy: -142.495 Base-Backbone interact. energy: 0.690 local terms energy: -120.585241 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -472.667991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.667991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.592110 (E_RNA) where: Base-Base interactions energy: -359.638 where: short stacking energy: -129.302 Base-Backbone interact. energy: 2.591 local terms energy: -118.545983 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 2.924 (S_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: 382 Temperature: 1.350000 Total energy: -482.160256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.160256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.081413 (E_RNA) where: Base-Base interactions energy: -365.889 where: short stacking energy: -128.195 Base-Backbone interact. energy: 4.951 local terms energy: -122.143344 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -36.161 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -613.158038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.158038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.227380 (E_RNA) where: Base-Base interactions energy: -450.583 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.001 local terms energy: -162.643153 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -593.645436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.645436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283757 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.123 local terms energy: -168.770834 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -52.425 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: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -602.155378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.228957 (E_RNA) where: Base-Base interactions energy: -441.766 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.175 local terms energy: -160.407879 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -583.108846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.108846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440498 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.125 local terms energy: -153.868360 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -571.987398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.987398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.373313 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.093 local terms energy: -150.060016 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -46.302 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: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -575.150291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.150291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811109 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.015 local terms energy: -154.589249 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -48.127 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: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -512.786282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.786282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.916329 (E_RNA) where: Base-Base interactions energy: -370.001 where: short stacking energy: -132.935 Base-Backbone interact. energy: 3.451 local terms energy: -147.366323 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 1.130 (S_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: 383 Temperature: 1.250000 Total energy: -480.368509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.368509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.611943 (E_RNA) where: Base-Base interactions energy: -357.555 where: short stacking energy: -125.931 Base-Backbone interact. energy: -0.219 local terms energy: -127.837975 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -507.745726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.745726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.001252 (E_RNA) where: Base-Base interactions energy: -392.773 where: short stacking energy: -144.496 Base-Backbone interact. energy: 4.073 local terms energy: -120.301216 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 1.256 (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: 383 Temperature: 1.350000 Total energy: -481.845905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.845905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.803930 (E_RNA) where: Base-Base interactions energy: -366.038 where: short stacking energy: -131.491 Base-Backbone interact. energy: -0.015 local terms energy: -119.751761 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -604.346608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.346608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.684297 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.240 local terms energy: -168.831806 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -601.295502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.295502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.508076 (E_RNA) where: Base-Base interactions energy: -431.279 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.001 local terms energy: -170.227867 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.678 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: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -597.320107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.320107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.418292 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.000 local terms energy: -157.857908 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -575.782981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.782981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989686 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.039 local terms energy: -150.302199 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.016 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -575.063323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.813725 (E_RNA) where: Base-Base interactions energy: -429.148 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.041 local terms energy: -146.624099 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -573.579628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.579628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.003224 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.633 local terms energy: -150.638153 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -46.290 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -513.115139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.115139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.557586 (E_RNA) where: Base-Base interactions energy: -394.609 where: short stacking energy: -138.962 Base-Backbone interact. energy: 1.931 local terms energy: -121.878908 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -490.720452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.720452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.300160 (E_RNA) where: Base-Base interactions energy: -375.554 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.107 local terms energy: -116.638967 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -36.642 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: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -515.386142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.386142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.146035 (E_RNA) where: Base-Base interactions energy: -388.378 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.452 local terms energy: -127.470042 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -495.283528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.283528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.770571 (E_RNA) where: Base-Base interactions energy: -380.285 where: short stacking energy: -137.051 Base-Backbone interact. energy: -0.549 local terms energy: -115.936041 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -39.044 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -604.795290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.897073 (E_RNA) where: Base-Base interactions energy: -444.333 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.001 local terms energy: -160.563297 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -598.210721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.210721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535110 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.576 local terms energy: -158.396759 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -583.038610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.038610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327489 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.042 local terms energy: -163.751122 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -567.607374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.931456 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.003 local terms energy: -141.221338 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -46.472 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -581.529285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.529285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.848241 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.001 local terms energy: -163.466318 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -50.661 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: 385 Temperature: 1.150000 Total energy: -536.472980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.472980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.589627 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.865 local terms energy: -146.639295 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -40.652 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -565.344480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.344480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588680 (E_RNA) where: Base-Base interactions energy: -414.456 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.240 local terms energy: -150.893010 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -46.843 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: 385 Temperature: 1.250000 Total energy: -495.240298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.240298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283077 (E_RNA) where: Base-Base interactions energy: -378.811 where: short stacking energy: -145.213 Base-Backbone interact. energy: 1.237 local terms energy: -119.708735 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -492.200920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.200920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.897612 (E_RNA) where: Base-Base interactions energy: -366.357 where: short stacking energy: -134.607 Base-Backbone interact. energy: 1.596 local terms energy: -129.136124 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -497.253979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.253979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.020019 (E_RNA) where: Base-Base interactions energy: -379.271 where: short stacking energy: -145.777 Base-Backbone interact. energy: 0.744 local terms energy: -119.493045 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -42.330 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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -605.445955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.445955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805204 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.000 local terms energy: -173.158394 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -602.131663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.131663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423513 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.045 local terms energy: -171.065221 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -587.367868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.367868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620607 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.003 local terms energy: -153.773663 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -592.973609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.973609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.495318 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.000 local terms energy: -168.594134 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -544.503363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.503363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.569299 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -148.411 Base-Backbone interact. energy: -1.050 local terms energy: -142.584712 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -570.191925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.191925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557482 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.294 local terms energy: -146.929810 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -563.958339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.958339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341239 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.290 local terms energy: -149.577348 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -494.801834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.801834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.028758 (E_RNA) where: Base-Base interactions energy: -358.899 where: short stacking energy: -132.748 Base-Backbone interact. energy: 1.896 local terms energy: -139.025341 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -514.858723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.858723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.438252 (E_RNA) where: Base-Base interactions energy: -384.954 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.168 local terms energy: -130.316257 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -40.072 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: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -445.808169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.808169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.028076 (E_RNA) where: Base-Base interactions energy: -330.208 where: short stacking energy: -118.436 Base-Backbone interact. energy: 0.164 local terms energy: -121.983910 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -602.039548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.039548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.371958 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.000 local terms energy: -159.023949 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -598.581940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.581940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.794169 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.002 local terms energy: -165.024354 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -597.477419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132266 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.001 local terms energy: -162.466862 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -52.835 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: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -588.498352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.498352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303954 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.186 local terms energy: -155.785562 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -548.090515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.917161 (E_RNA) where: Base-Base interactions energy: -399.470 where: short stacking energy: -150.694 Base-Backbone interact. energy: 1.882 local terms energy: -151.329278 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -40.725 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: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -580.452745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.866462 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.016 local terms energy: -150.598749 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.564 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -562.981522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.981522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.785562 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.006 local terms energy: -149.522381 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.804 (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: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -520.527156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.527156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.117451 (E_RNA) where: Base-Base interactions energy: -382.883 where: short stacking energy: -140.543 Base-Backbone interact. energy: -0.132 local terms energy: -140.615563 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -501.290764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.290764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.952232 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -138.289 Base-Backbone interact. energy: -1.281 local terms energy: -126.948243 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -446.470164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.470164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.200279 (E_RNA) where: Base-Base interactions energy: -331.561 where: short stacking energy: -118.801 Base-Backbone interact. energy: -1.494 local terms energy: -118.145791 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 4.730 (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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -605.777140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.777140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.899647 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.413 local terms energy: -163.934037 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -602.587530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.917493 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.045 local terms energy: -156.405239 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -590.308922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.308922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350122 (E_RNA) where: Base-Base interactions energy: -439.335 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.001 local terms energy: -153.074794 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -585.795827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.795827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844911 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.001 local terms energy: -152.541140 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -587.620389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093977 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.159 local terms energy: -151.970611 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -517.302707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.302707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.388671 (E_RNA) where: Base-Base interactions energy: -375.244 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.660 local terms energy: -143.484530 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -547.822956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.413207 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.057 local terms energy: -146.186485 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -47.168 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: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -513.205613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.205613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.435145 (E_RNA) where: Base-Base interactions energy: -385.489 where: short stacking energy: -141.059 Base-Backbone interact. energy: 0.512 local terms energy: -128.458317 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -492.813602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.813602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.909564 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -139.167 Base-Backbone interact. energy: 1.982 local terms energy: -125.741802 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -486.775101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.988141 (E_RNA) where: Base-Base interactions energy: -357.947 where: short stacking energy: -126.777 Base-Backbone interact. energy: 3.150 local terms energy: -133.191681 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. 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: -606.764902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.764902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.068394 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.043 local terms energy: -164.173118 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -597.847427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.847427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.977652 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.007 local terms energy: -157.242898 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -581.206825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.554534 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.014 local terms energy: -145.236008 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -50.046 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: 389 Temperature: 1.050000 Total energy: -586.139666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.488194 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.004 local terms energy: -151.844870 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -575.847917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.847917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131940 (E_RNA) where: Base-Base interactions energy: -418.377 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.001 local terms energy: -157.754384 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -560.621216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.621216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057313 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.020 local terms energy: -142.716482 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -46.845 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: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -510.945802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.945802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.954004 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -141.851 Base-Backbone interact. energy: 1.405 local terms energy: -124.682012 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -512.226750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.226750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.128908 (E_RNA) where: Base-Base interactions energy: -393.131 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.033 local terms energy: -119.964324 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -484.368007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.368007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.503001 (E_RNA) where: Base-Base interactions energy: -374.471 where: short stacking energy: -138.866 Base-Backbone interact. energy: -0.479 local terms energy: -111.795516 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -467.126886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.126886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.796571 (E_RNA) where: Base-Base interactions energy: -354.351 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.311 local terms energy: -115.134829 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 2.670 (S_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: 390 Temperature: 0.900000 Total energy: -601.712521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.712521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.990345 (E_RNA) where: Base-Base interactions energy: -434.843 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.001 local terms energy: -167.146122 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -599.238803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.238803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.647343 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.360 local terms energy: -167.141616 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -593.518983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789539 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.280 local terms energy: -160.859784 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -579.251687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371840 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.006 local terms energy: -156.002492 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -561.452086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178526 (E_RNA) where: Base-Base interactions energy: -413.918 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.042 local terms energy: -148.219041 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -45.088 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: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -573.170822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.170822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.574193 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.001 local terms energy: -159.497570 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -46.895 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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -513.164627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.164627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.836630 (E_RNA) where: Base-Base interactions energy: -372.191 where: short stacking energy: -139.236 Base-Backbone interact. energy: 0.500 local terms energy: -142.145465 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -40.163 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -513.705985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.705985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.954857 (E_RNA) where: Base-Base interactions energy: -384.387 where: short stacking energy: -142.621 Base-Backbone interact. energy: -0.559 local terms energy: -132.008963 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -486.415140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.415140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.148663 (E_RNA) where: Base-Base interactions energy: -358.744 where: short stacking energy: -131.304 Base-Backbone interact. energy: -0.656 local terms energy: -132.748787 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 5.734 (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: 390 Temperature: 1.350000 Total energy: -489.100734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.100734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.088771 (E_RNA) where: Base-Base interactions energy: -362.932 where: short stacking energy: -132.618 Base-Backbone interact. energy: 4.330 local terms energy: -135.486464 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -40.643 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: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -606.304076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.304076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.676831 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.004 local terms energy: -165.095287 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -600.581725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.581725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.965673 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.004 local terms energy: -162.761125 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.445 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: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -596.437122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.437122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511524 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.004 local terms energy: -158.342629 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -590.747885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961364 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.279 local terms energy: -157.617227 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -568.708671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.708671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.222690 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.021 local terms energy: -153.866850 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -529.278463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.278463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.082790 (E_RNA) where: Base-Base interactions energy: -401.427 where: short stacking energy: -148.814 Base-Backbone interact. energy: 0.052 local terms energy: -128.707689 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -37.667 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: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -562.045695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.045695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.162553 (E_RNA) where: Base-Base interactions energy: -411.480 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.004 local terms energy: -150.678118 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.066 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: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -504.898468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.898468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.481442 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -133.795 Base-Backbone interact. energy: -0.712 local terms energy: -121.183327 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -40.264 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: 391 Temperature: 1.300000 Total energy: -499.418948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.418948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.855637 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -138.752 Base-Backbone interact. energy: 0.517 local terms energy: -117.787319 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -449.543347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.543347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.439300 (E_RNA) where: Base-Base interactions energy: -347.830 where: short stacking energy: -123.001 Base-Backbone interact. energy: -2.225 local terms energy: -110.542462 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 10.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -609.100820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.100820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493388 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.001 local terms energy: -170.917037 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -51.785 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -605.145023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709924 (E_RNA) where: Base-Base interactions energy: -447.937 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.002 local terms energy: -157.771235 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -51.792 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -604.181661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.181661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.435777 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.002 local terms energy: -163.998136 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -582.730930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.730930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.879270 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -155.773 Base-Backbone interact. energy: 0.205 local terms energy: -149.849737 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -552.640821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.640821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.339344 (E_RNA) where: Base-Base interactions energy: -401.493 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.096 local terms energy: -151.749586 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -578.806482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157314 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.041 local terms energy: -150.689691 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -49.393 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -559.364772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.089234 (E_RNA) where: Base-Base interactions energy: -415.804 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.004 local terms energy: -144.281351 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -48.822 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -496.204927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.204927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.775409 (E_RNA) where: Base-Base interactions energy: -364.683 where: short stacking energy: -138.342 Base-Backbone interact. energy: 1.177 local terms energy: -135.269774 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -494.279545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.279545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.305285 (E_RNA) where: Base-Base interactions energy: -377.763 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.636 local terms energy: -118.234122 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -474.980290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.980290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.763891 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -141.485 Base-Backbone interact. energy: -0.540 local terms energy: -114.817295 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -599.035797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.035797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608985 (E_RNA) where: Base-Base interactions energy: -446.224 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.006 local terms energy: -153.575836 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -597.893643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.893643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.952478 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -173.644 Base-Backbone interact. energy: -0.042 local terms energy: -156.536643 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -598.578654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.578654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.056669 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.297 local terms energy: -161.041400 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.095 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -581.547811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743644 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.001 local terms energy: -150.615719 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.196 (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: 393 Temperature: 1.100000 Total energy: -532.028131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.028131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.268337 (E_RNA) where: Base-Base interactions energy: -390.312 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.879 local terms energy: -141.076558 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -582.449775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.449775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597308 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.000 local terms energy: -157.819309 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -569.740546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085325 (E_RNA) where: Base-Base interactions energy: -420.783 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.001 local terms energy: -149.301272 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -48.641 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -499.174806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.174806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.261852 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -136.548 Base-Backbone interact. energy: -1.196 local terms energy: -133.546161 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -490.006195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.006195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.389784 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -133.067 Base-Backbone interact. energy: -0.828 local terms energy: -132.864428 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -495.057433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.057433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.114059 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -142.581 Base-Backbone interact. energy: 0.207 local terms energy: -133.600562 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -600.931703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.931703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.297758 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.002 local terms energy: -168.283309 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.083 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -588.699796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.699796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142542 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.001 local terms energy: -158.560980 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -583.530932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.530932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.825385 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.009 local terms energy: -150.037362 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -573.427298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.427298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.060593 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.006 local terms energy: -143.625909 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -574.500646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.500646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633292 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.001 local terms energy: -156.952572 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.215 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: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -513.931607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.931607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.366769 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -140.581 Base-Backbone interact. energy: 1.765 local terms energy: -134.214924 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -582.009101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204090 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.123 local terms energy: -144.197778 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -510.626042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.626042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.149058 (E_RNA) where: Base-Base interactions energy: -381.339 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.568 local terms energy: -130.242314 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -36.951 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -482.230889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.230889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.269940 (E_RNA) where: Base-Base interactions energy: -368.571 where: short stacking energy: -131.492 Base-Backbone interact. energy: 6.451 local terms energy: -122.149888 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 2.039 (S_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: 394 Temperature: 1.350000 Total energy: -490.211896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.211896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.433611 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -133.231 Base-Backbone interact. energy: -0.691 local terms energy: -117.461581 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -38.679 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: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -604.399993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.399993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.745421 (E_RNA) where: Base-Base interactions energy: -442.154 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.001 local terms energy: -163.083662 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -594.851689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.851689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001490 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.000 local terms energy: -166.180530 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -584.670537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.670537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.005933 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.397 local terms energy: -151.416193 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -587.186406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.186406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.599937 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.020 local terms energy: -154.516378 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -51.261 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -570.836710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.836710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.277708 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.001 local terms energy: -156.334144 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -567.886024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.886024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583086 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.000 local terms energy: -152.495438 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.693 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: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -522.127727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.127727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.519701 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -144.829 Base-Backbone interact. energy: 0.571 local terms energy: -125.355650 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -508.770819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.770819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.203555 (E_RNA) where: Base-Base interactions energy: -375.198 where: short stacking energy: -136.475 Base-Backbone interact. energy: 1.287 local terms energy: -136.399194 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -481.758256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.758256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.586349 (E_RNA) where: Base-Base interactions energy: -368.340 where: short stacking energy: -127.458 Base-Backbone interact. energy: 0.297 local terms energy: -117.675259 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -494.437791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.437791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.133482 (E_RNA) where: Base-Base interactions energy: -364.944 where: short stacking energy: -139.557 Base-Backbone interact. energy: 2.281 local terms energy: -136.470189 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -602.755477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.755477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.836076 (E_RNA) where: Base-Base interactions energy: -442.329 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.001 local terms energy: -162.182157 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -606.549838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.549838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.646462 (E_RNA) where: Base-Base interactions energy: -442.329 where: short stacking energy: -172.444 Base-Backbone interact. energy: -0.009 local terms energy: -164.892325 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -587.255866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.255866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.363386 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.042 local terms energy: -161.038654 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -586.013177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.013177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.183741 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.001 local terms energy: -151.255906 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -49.985 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -579.200301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138056 (E_RNA) where: Base-Base interactions energy: -426.601 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.002 local terms energy: -153.535182 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -575.151883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.151883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201914 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -160.197 Base-Backbone interact. energy: 0.391 local terms energy: -141.689462 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -50.239 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -516.482579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.482579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.391349 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -143.329 Base-Backbone interact. energy: 0.141 local terms energy: -138.178831 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -506.542641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.542641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.415192 (E_RNA) where: Base-Base interactions energy: -380.788 where: short stacking energy: -143.578 Base-Backbone interact. energy: 3.878 local terms energy: -130.505424 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -42.069 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -503.307629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.839910 (E_RNA) where: Base-Base interactions energy: -380.162 where: short stacking energy: -136.927 Base-Backbone interact. energy: 0.880 local terms energy: -124.557705 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -40.487 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -481.401462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.401462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.561430 (E_RNA) where: Base-Base interactions energy: -355.290 where: short stacking energy: -124.477 Base-Backbone interact. energy: -0.222 local terms energy: -128.841612 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -600.616623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.616623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760192 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.002 local terms energy: -167.382957 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.157592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.157592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440184 (E_RNA) where: Base-Base interactions energy: -443.388 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.001 local terms energy: -160.607548 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -584.941125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.941125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227421 (E_RNA) where: Base-Base interactions energy: -429.083 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.005 local terms energy: -156.140011 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.214 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -583.539804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.539804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110521 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.001 local terms energy: -150.379868 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -592.612151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.612151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.074251 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.000 local terms energy: -157.394182 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -566.441731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282058 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.005 local terms energy: -142.908456 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -523.188834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.317976 (E_RNA) where: Base-Base interactions energy: -380.427 where: short stacking energy: -141.016 Base-Backbone interact. energy: -1.275 local terms energy: -142.108559 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -506.693589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.693589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.129745 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -144.944 Base-Backbone interact. energy: 1.399 local terms energy: -127.079727 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -37.998 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: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -507.445773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.445773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.152096 (E_RNA) where: Base-Base interactions energy: -367.077 where: short stacking energy: -126.784 Base-Backbone interact. energy: -0.303 local terms energy: -140.771273 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -490.222160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.222160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.270581 (E_RNA) where: Base-Base interactions energy: -357.048 where: short stacking energy: -125.349 Base-Backbone interact. energy: 0.841 local terms energy: -135.063192 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -611.773953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.773953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.318979 (E_RNA) where: Base-Base interactions energy: -446.663 where: short stacking energy: -175.359 Base-Backbone interact. energy: -0.002 local terms energy: -165.653476 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -50.421 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -596.471575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.471575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.649742 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.002 local terms energy: -158.735399 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.813 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -593.461431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.461431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702649 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.001 local terms energy: -161.493177 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.310 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: 398 Temperature: 1.050000 Total energy: -583.164145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.392299 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.042 local terms energy: -153.869768 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -580.550378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.550378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806504 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.052 local terms energy: -148.728435 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -47.862 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -574.960484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.960484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.115053 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.001 local terms energy: -159.998564 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -513.828185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.828185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.734910 (E_RNA) where: Base-Base interactions energy: -385.893 where: short stacking energy: -141.320 Base-Backbone interact. energy: 4.118 local terms energy: -135.543317 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -514.118704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.118704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.009696 (E_RNA) where: Base-Base interactions energy: -381.231 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.174 local terms energy: -134.582239 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -499.931188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.931188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.518731 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.150 local terms energy: -126.474243 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 1.588 (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: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -480.622206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.622206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.659713 (E_RNA) where: Base-Base interactions energy: -355.904 where: short stacking energy: -131.834 Base-Backbone interact. energy: 4.306 local terms energy: -131.062173 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -604.029600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.399471 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.012 local terms energy: -163.886554 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.623 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -600.065337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.387232 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.001 local terms energy: -162.944489 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -582.429898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.429898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.940548 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.003 local terms energy: -152.385138 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -48.461 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -583.723463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016875 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.041 local terms energy: -155.952023 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -577.856569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365581 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.269 local terms energy: -151.474473 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -586.279613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.279613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439642 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.003 local terms energy: -157.559563 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.810 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -526.711968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.711968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.192120 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -144.952 Base-Backbone interact. energy: -1.413 local terms energy: -142.792792 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -502.326448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.326448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.634901 (E_RNA) where: Base-Base interactions energy: -368.609 where: short stacking energy: -135.117 Base-Backbone interact. energy: 0.771 local terms energy: -136.501907 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -500.194152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.194152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.072738 (E_RNA) where: Base-Base interactions energy: -373.403 where: short stacking energy: -137.290 Base-Backbone interact. energy: 0.851 local terms energy: -128.549838 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -467.201403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.201403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.566355 (E_RNA) where: Base-Base interactions energy: -356.657 where: short stacking energy: -132.228 Base-Backbone interact. energy: -0.322 local terms energy: -116.586864 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -609.452422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.966501 (E_RNA) where: Base-Base interactions energy: -442.455 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.000 local terms energy: -167.511282 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -592.316047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103703 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.125 local terms energy: -165.001765 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -51.032 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: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -592.750821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.922327 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.003 local terms energy: -156.784166 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -582.301774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.301774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.639756 (E_RNA) where: Base-Base interactions energy: -439.506 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.001 local terms energy: -143.132589 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -592.700810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878276 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.000 local terms energy: -159.339012 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -574.047934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.047934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.218708 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.261 local terms energy: -157.305618 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -508.411456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.411456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.951401 (E_RNA) where: Base-Base interactions energy: -388.567 where: short stacking energy: -134.075 Base-Backbone interact. energy: 2.663 local terms energy: -123.046883 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -40.035 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -517.349769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.349769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.128442 (E_RNA) where: Base-Base interactions energy: -381.805 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.279 local terms energy: -136.144010 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -484.695119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.695119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.194679 (E_RNA) where: Base-Base interactions energy: -356.528 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.638 local terms energy: -131.356574 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -455.916400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.916400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.736359 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -130.386 Base-Backbone interact. energy: 0.029 local terms energy: -111.438621 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -611.032902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.032902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.292147 (E_RNA) where: Base-Base interactions energy: -451.355 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.002 local terms energy: -159.934502 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -595.649011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.649011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743249 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.000 local terms energy: -160.936956 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -588.337996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.517715 (E_RNA) where: Base-Base interactions energy: -427.899 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.157 local terms energy: -161.782023 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -592.459731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.459731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792715 (E_RNA) where: Base-Base interactions energy: -428.685 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.000 local terms energy: -164.749166 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -565.257314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.257314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.633586 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.004 local terms energy: -152.444369 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -568.863448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.863448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.032189 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.004 local terms energy: -141.887967 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.530 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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -526.526819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.981822 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.883 local terms energy: -120.503388 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -510.808854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.808854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.409178 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.457 local terms energy: -123.256671 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -480.991112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.991112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.503264 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -140.881 Base-Backbone interact. energy: 0.424 local terms energy: -105.246980 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -9.224 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -450.908030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.908030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.842731 (E_RNA) where: Base-Base interactions energy: -338.724 where: short stacking energy: -122.054 Base-Backbone interact. energy: 1.724 local terms energy: -118.843053 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -603.036052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.036052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.343669 (E_RNA) where: Base-Base interactions energy: -443.594 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.568 local terms energy: -159.180866 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.412 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -607.975623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.975623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.088781 (E_RNA) where: Base-Base interactions energy: -442.676 where: short stacking energy: -176.120 Base-Backbone interact. energy: -0.003 local terms energy: -165.410056 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -582.818052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.111076 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.001 local terms energy: -156.182722 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -592.599601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.599601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.307365 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.001 local terms energy: -164.483520 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.208 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -575.482614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.192260 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.002 local terms energy: -153.745343 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -563.599647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.599647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335112 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.001 local terms energy: -144.826580 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.890 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -518.388275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.388275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.074209 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -146.349 Base-Backbone interact. energy: 0.753 local terms energy: -135.828250 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -512.441749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.441749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.840781 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -136.338 Base-Backbone interact. energy: -2.235 local terms energy: -134.264828 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -470.205463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.205463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.257939 (E_RNA) where: Base-Base interactions energy: -349.081 where: short stacking energy: -121.868 Base-Backbone interact. energy: -0.644 local terms energy: -125.532838 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -492.423444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.423444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.594381 (E_RNA) where: Base-Base interactions energy: -368.357 where: short stacking energy: -141.698 Base-Backbone interact. energy: 1.108 local terms energy: -128.453191 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -602.445763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.445763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.613270 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.000 local terms energy: -162.417423 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -596.543156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791298 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.007 local terms energy: -162.475522 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -608.052427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.052427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.246408 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.001 local terms energy: -170.552768 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -580.491017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.491017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.050572 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.003 local terms energy: -152.425704 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -570.640779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.640779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.936595 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.596 local terms energy: -154.115747 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -51.912 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: 403 Temperature: 1.150000 Total energy: -559.122486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.122486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683862 (E_RNA) where: Base-Base interactions energy: -419.894 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.004 local terms energy: -139.785391 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -50.752 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: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -520.630598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.630598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.963999 (E_RNA) where: Base-Base interactions energy: -391.804 where: short stacking energy: -144.300 Base-Backbone interact. energy: 0.245 local terms energy: -130.476554 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -471.399171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.399171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.016279 (E_RNA) where: Base-Base interactions energy: -342.246 where: short stacking energy: -122.946 Base-Backbone interact. energy: 1.606 local terms energy: -134.375922 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -36.438 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -525.673697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.673697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.251461 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -138.450 Base-Backbone interact. energy: -1.720 local terms energy: -126.177519 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -465.323866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.323866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.002079 (E_RNA) where: Base-Base interactions energy: -344.678 where: short stacking energy: -129.644 Base-Backbone interact. energy: 2.269 local terms energy: -129.858402 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -612.602397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.602397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.770441 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.290 local terms energy: -172.863200 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -591.632311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826802 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.001 local terms energy: -162.333139 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -596.290174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708674 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -174.959 Base-Backbone interact. energy: -0.002 local terms energy: -158.471291 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -51.552 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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -576.829023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.829023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345537 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.001 local terms energy: -151.674417 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -580.990082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.972494 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.157 local terms energy: -156.829651 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -569.792052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363236 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.002 local terms energy: -144.103519 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -50.370 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: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -495.658153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.658153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.723387 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -136.506 Base-Backbone interact. energy: 0.096 local terms energy: -120.718037 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -506.879425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.879425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.592517 (E_RNA) where: Base-Base interactions energy: -390.979 where: short stacking energy: -142.652 Base-Backbone interact. energy: 0.752 local terms energy: -117.365040 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -526.225127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.225127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.559230 (E_RNA) where: Base-Base interactions energy: -393.003 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.855 local terms energy: -132.719006 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -469.126511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.126511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.965615 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -130.210 Base-Backbone interact. energy: 1.655 local terms energy: -128.675215 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -612.840841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.840841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.114766 (E_RNA) where: Base-Base interactions energy: -444.959 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.001 local terms energy: -168.826019 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -606.526932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.526932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.778959 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.042 local terms energy: -167.892847 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -586.806356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.806356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.428056 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.000 local terms energy: -161.671789 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -580.138358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.138358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.264760 (E_RNA) where: Base-Base interactions energy: -427.843 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.001 local terms energy: -152.420931 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -567.006131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.410785 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.001 local terms energy: -152.350398 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -579.617108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.617108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.845857 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.290 local terms energy: -156.487431 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -484.131769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.131769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.102006 (E_RNA) where: Base-Base interactions energy: -354.388 where: short stacking energy: -120.115 Base-Backbone interact. energy: -0.102 local terms energy: -132.612621 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -507.589213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.589213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.954711 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.539 local terms energy: -129.649535 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -485.335469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.335469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.289033 (E_RNA) where: Base-Base interactions energy: -364.744 where: short stacking energy: -135.755 Base-Backbone interact. energy: 1.914 local terms energy: -124.641693 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -445.319093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.319093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.439218 (E_RNA) where: Base-Base interactions energy: -330.751 where: short stacking energy: -122.912 Base-Backbone interact. energy: -0.143 local terms energy: -121.545000 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -599.481971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.481971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603980 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.001 local terms energy: -159.155532 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -599.238798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.238798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.584775 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.001 local terms energy: -166.125534 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -595.592825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.739960 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.290 local terms energy: -160.463352 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -48.992 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -579.256237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.256237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599761 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.001 local terms energy: -149.579100 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -576.191892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.191892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.605861 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.001 local terms energy: -149.621796 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -574.166917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.572004 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.123 local terms energy: -148.911530 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -507.501268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.501268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.841372 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -143.625 Base-Backbone interact. energy: 1.086 local terms energy: -134.714164 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -497.510591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.510591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.185935 (E_RNA) where: Base-Base interactions energy: -362.746 where: short stacking energy: -125.254 Base-Backbone interact. energy: -1.353 local terms energy: -134.086910 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -40.690 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: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -468.619268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.619268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.003541 (E_RNA) where: Base-Base interactions energy: -346.975 where: short stacking energy: -126.744 Base-Backbone interact. energy: 3.222 local terms energy: -126.710114 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -448.779657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.779657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.761177 (E_RNA) where: Base-Base interactions energy: -357.520 where: short stacking energy: -128.692 Base-Backbone interact. energy: -0.331 local terms energy: -95.909841 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -598.966522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.302762 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.000 local terms energy: -159.505152 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -591.101274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.101274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.099103 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.214 local terms energy: -159.746754 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -596.453597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.453597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579992 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.041 local terms energy: -159.219842 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -584.533728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.113096 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.296 local terms energy: -150.494725 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -587.596376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.596376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995871 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.010 local terms energy: -150.591002 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -585.842718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.842718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554497 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.003 local terms energy: -157.178264 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.271 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: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -519.221877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.221877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.110793 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -137.541 Base-Backbone interact. energy: 5.961 local terms energy: -149.042635 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -492.262838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.262838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.772646 (E_RNA) where: Base-Base interactions energy: -366.760 where: short stacking energy: -132.983 Base-Backbone interact. energy: -0.552 local terms energy: -130.460706 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -484.932176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.954655 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -133.796 Base-Backbone interact. energy: -0.338 local terms energy: -123.415757 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -481.471588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.471588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.727962 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -131.354 Base-Backbone interact. energy: 3.193 local terms energy: -120.635950 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -600.100031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.100031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.741826 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.001 local terms energy: -160.386420 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -48.152 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: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -590.128465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.128465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.551239 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.577 local terms energy: -159.524383 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.006 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: 408 Temperature: 1.000000 Total energy: -591.316742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.316742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.628973 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.000 local terms energy: -155.324305 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.963 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -578.613374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.178276 (E_RNA) where: Base-Base interactions energy: -419.356 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.051 local terms energy: -159.771114 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -571.088277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.088277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480107 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.009 local terms energy: -145.986537 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -575.596220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.028782 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.001 local terms energy: -158.292573 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -504.222653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.222653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.872430 (E_RNA) where: Base-Base interactions energy: -378.197 where: short stacking energy: -141.198 Base-Backbone interact. energy: 0.406 local terms energy: -129.081484 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 2.650 (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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -502.659254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.659254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.955824 (E_RNA) where: Base-Base interactions energy: -375.715 where: short stacking energy: -130.557 Base-Backbone interact. energy: -0.638 local terms energy: -126.602133 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -37.886 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -481.839715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.839715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.552500 (E_RNA) where: Base-Base interactions energy: -365.457 where: short stacking energy: -131.317 Base-Backbone interact. energy: 0.814 local terms energy: -118.910169 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -476.064326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.064326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.222388 (E_RNA) where: Base-Base interactions energy: -357.691 where: short stacking energy: -130.944 Base-Backbone interact. energy: 1.388 local terms energy: -123.458984 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -593.716245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.963958 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.002 local terms energy: -159.847455 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -596.027340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.027340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.278323 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.004 local terms energy: -158.281515 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -594.583278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.583278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.849770 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -162.594 Base-Backbone interact. energy: -1.161 local terms energy: -167.234438 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -50.734 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: 409 Temperature: 1.050000 Total energy: -589.199998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468623 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.041 local terms energy: -164.647752 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -579.826252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115172 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.001 local terms energy: -149.110255 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.674 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: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -573.559080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.559080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291994 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.001 local terms energy: -155.137027 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -517.344946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.344946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.527029 (E_RNA) where: Base-Base interactions energy: -378.982 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.063 local terms energy: -140.482405 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 2.182 (S_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: -508.941153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.941153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.123072 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -144.655 Base-Backbone interact. energy: 1.245 local terms energy: -126.551744 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -38.923 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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -522.393009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.393009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.116868 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -145.451 Base-Backbone interact. energy: 1.034 local terms energy: -131.658542 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -493.292066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.292066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.646202 (E_RNA) where: Base-Base interactions energy: -360.066 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.310 local terms energy: -135.269627 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -608.712466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.424161 (E_RNA) where: Base-Base interactions energy: -439.015 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.008 local terms energy: -170.401003 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -52.567 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: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -597.991511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.991511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.531530 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.212 local terms energy: -167.993584 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -51.275 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: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -599.543615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.543615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.911057 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.122 local terms energy: -165.220134 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.837 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: 410 Temperature: 1.050000 Total energy: -591.110931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.110931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140984 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.042 local terms energy: -160.023123 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -573.546393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.881840 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.001 local terms energy: -142.954097 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -49.506 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: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -574.564055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.564055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.848158 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.005 local terms energy: -141.507623 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -512.383677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.383677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.731015 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -133.651 Base-Backbone interact. energy: 0.170 local terms energy: -137.820796 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -504.430347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.430347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.113159 (E_RNA) where: Base-Base interactions energy: -370.950 where: short stacking energy: -133.252 Base-Backbone interact. energy: 0.236 local terms energy: -134.687605 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.683 (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: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -479.156938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.156938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.447143 (E_RNA) where: Base-Base interactions energy: -351.638 where: short stacking energy: -123.526 Base-Backbone interact. energy: -0.174 local terms energy: -131.634974 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -475.303131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.303131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.155568 (E_RNA) where: Base-Base interactions energy: -346.038 where: short stacking energy: -131.216 Base-Backbone interact. energy: -0.531 local terms energy: -130.585771 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -599.886405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.886405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.629474 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.592 local terms energy: -164.318344 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -593.760241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115333 (E_RNA) where: Base-Base interactions energy: -435.977 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.001 local terms energy: -158.137878 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -594.112891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385449 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.002 local terms energy: -162.629512 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -586.336046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.336046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705148 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.001 local terms energy: -154.233156 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -571.143376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.143376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.593369 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.008 local terms energy: -143.688543 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -565.249575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.851750 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.059 local terms energy: -159.088486 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -499.901872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.901872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.279914 (E_RNA) where: Base-Base interactions energy: -371.138 where: short stacking energy: -133.345 Base-Backbone interact. energy: -0.399 local terms energy: -131.743410 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -484.071249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.071249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.337231 (E_RNA) where: Base-Base interactions energy: -366.955 where: short stacking energy: -136.597 Base-Backbone interact. energy: 0.144 local terms energy: -118.526044 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -492.675169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.675169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.982268 (E_RNA) where: Base-Base interactions energy: -358.519 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.512 local terms energy: -136.951850 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -485.631709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.631709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.567663 (E_RNA) where: Base-Base interactions energy: -353.440 where: short stacking energy: -130.160 Base-Backbone interact. energy: -0.708 local terms energy: -134.419500 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 2.936 (S_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: 412 Temperature: 0.900000 Total energy: -607.395678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.395678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.190231 (E_RNA) where: Base-Base interactions energy: -440.689 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.041 local terms energy: -167.460178 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -51.005 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: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -603.565535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.565535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.884720 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.000 local terms energy: -163.140901 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -594.496939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.496939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.904584 (E_RNA) where: Base-Base interactions energy: -427.304 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.574 local terms energy: -167.025984 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.551 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: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -578.708319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.708319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.854324 (E_RNA) where: Base-Base interactions energy: -423.217 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.001 local terms energy: -155.636346 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -49.464 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -568.544856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.544856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.999824 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.157 local terms energy: -157.961050 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -576.819578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.819578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087028 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.211 local terms energy: -157.787297 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -502.964459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.964459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.559377 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -133.337 Base-Backbone interact. energy: 2.045 local terms energy: -132.831802 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -484.718835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.718835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.547608 (E_RNA) where: Base-Base interactions energy: -360.446 where: short stacking energy: -134.724 Base-Backbone interact. energy: 1.959 local terms energy: -128.061216 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -481.974510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.974510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.549097 (E_RNA) where: Base-Base interactions energy: -350.165 where: short stacking energy: -134.627 Base-Backbone interact. energy: 0.095 local terms energy: -136.672356 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -482.474695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.474695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.265625 (E_RNA) where: Base-Base interactions energy: -360.445 where: short stacking energy: -132.105 Base-Backbone interact. energy: -0.795 local terms energy: -124.025644 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -603.618368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.618368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.150299 (E_RNA) where: Base-Base interactions energy: -447.502 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.339 local terms energy: -156.308943 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.538 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: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -592.109237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.109237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501476 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.001 local terms energy: -163.558460 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.715 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: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -589.778305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055256 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.039 local terms energy: -156.860950 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -585.374950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.374950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761517 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.001 local terms energy: -154.334030 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -571.499246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158612 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.017 local terms energy: -150.206841 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -574.603187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.603187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298596 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.044 local terms energy: -153.543571 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -50.686 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -504.746869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.746869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.392818 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.253 local terms energy: -140.653120 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -501.079989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.079989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.148972 (E_RNA) where: Base-Base interactions energy: -379.263 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.681 local terms energy: -124.205209 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -501.681622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.681622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.430147 (E_RNA) where: Base-Base interactions energy: -372.908 where: short stacking energy: -130.932 Base-Backbone interact. energy: -1.035 local terms energy: -130.487121 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -497.826670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.826670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.117801 (E_RNA) where: Base-Base interactions energy: -379.580 where: short stacking energy: -137.055 Base-Backbone interact. energy: -0.887 local terms energy: -120.650107 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -607.081710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.260754 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.574 local terms energy: -164.806735 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -596.608226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698834 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.011 local terms energy: -160.139594 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -50.707 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -598.511239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825773 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.041 local terms energy: -162.260902 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -592.819800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.283523 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.001 local terms energy: -157.217115 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.929 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -578.103031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311312 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.005 local terms energy: -151.256939 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.723 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -575.589695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.733477 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.415 local terms energy: -152.662844 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -516.575096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449771 (E_RNA) where: Base-Base interactions energy: -376.335 where: short stacking energy: -143.273 Base-Backbone interact. energy: 4.428 local terms energy: -146.542765 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -487.468645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.468645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.673344 (E_RNA) where: Base-Base interactions energy: -362.391 where: short stacking energy: -135.179 Base-Backbone interact. energy: 0.993 local terms energy: -128.275402 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -495.170743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.170743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.782048 (E_RNA) where: Base-Base interactions energy: -353.636 where: short stacking energy: -133.479 Base-Backbone interact. energy: -1.535 local terms energy: -144.610604 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -491.888245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.888245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.893163 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -137.831 Base-Backbone interact. energy: 5.167 local terms energy: -136.059046 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -608.750227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.750227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.257611 (E_RNA) where: Base-Base interactions energy: -438.340 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.122 local terms energy: -170.795426 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -600.639907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.639907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003563 (E_RNA) where: Base-Base interactions energy: -439.003 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.001 local terms energy: -162.000171 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -51.185 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: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -600.361668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.686487 (E_RNA) where: Base-Base interactions energy: -437.720 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.000 local terms energy: -164.453927 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -583.406111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884167 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -164.889 Base-Backbone interact. energy: 0.182 local terms energy: -160.243116 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.478 (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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -584.989053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.989053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.452777 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.244 local terms energy: -149.595802 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -577.452860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.452860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705503 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.003 local terms energy: -152.849908 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -514.848269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.848269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.973560 (E_RNA) where: Base-Base interactions energy: -387.402 where: short stacking energy: -139.429 Base-Backbone interact. energy: -0.575 local terms energy: -127.996323 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -490.263183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.263183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.408865 (E_RNA) where: Base-Base interactions energy: -366.762 where: short stacking energy: -131.066 Base-Backbone interact. energy: 1.060 local terms energy: -125.706997 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -490.299577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.299577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.829906 (E_RNA) where: Base-Base interactions energy: -360.881 where: short stacking energy: -134.327 Base-Backbone interact. energy: 0.821 local terms energy: -131.769438 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -460.632687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.632687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.698076 (E_RNA) where: Base-Base interactions energy: -343.596 where: short stacking energy: -120.769 Base-Backbone interact. energy: -0.580 local terms energy: -118.522064 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -606.997286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.997286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.103831 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.000 local terms energy: -167.590867 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -604.741500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.124800 (E_RNA) where: Base-Base interactions energy: -438.691 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.001 local terms energy: -166.433481 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -596.176414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.380966 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.002 local terms energy: -156.354996 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -576.188364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.188364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.527934 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.293 local terms energy: -146.290412 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -561.040806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.040806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.131649 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.003 local terms energy: -142.476574 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -564.529119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.529119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.860693 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.003 local terms energy: -146.098219 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -519.932208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.932208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.565730 (E_RNA) where: Base-Base interactions energy: -389.786 where: short stacking energy: -139.457 Base-Backbone interact. energy: 0.698 local terms energy: -131.477599 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -37.547 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: 416 Temperature: 1.250000 Total energy: -479.721952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.721952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.165160 (E_RNA) where: Base-Base interactions energy: -359.552 where: short stacking energy: -130.584 Base-Backbone interact. energy: -0.384 local terms energy: -123.230122 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -473.150948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.150948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.495860 (E_RNA) where: Base-Base interactions energy: -345.557 where: short stacking energy: -133.081 Base-Backbone interact. energy: -1.025 local terms energy: -129.912948 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -472.880738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.880738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.417077 (E_RNA) where: Base-Base interactions energy: -347.500 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.427 local terms energy: -128.489587 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -602.719801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.719801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.968386 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.001 local terms energy: -172.091050 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -51.933 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: 417 Temperature: 0.950000 Total energy: -597.819383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914308 (E_RNA) where: Base-Base interactions energy: -438.323 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.005 local terms energy: -159.827730 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.095 (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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -593.545554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.986943 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.001 local terms energy: -157.285933 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.501 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: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -576.582170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.529332 (E_RNA) where: Base-Base interactions energy: -422.539 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.001 local terms energy: -154.989014 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.534 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -575.121555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308299 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.213 local terms energy: -151.284816 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.187 (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: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -584.380417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.380417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679901 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.337 local terms energy: -152.885974 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.040 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: 417 Temperature: 1.200000 Total energy: -499.286645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.286645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.714081 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.027 local terms energy: -137.831365 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -479.056633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.056633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.313025 (E_RNA) where: Base-Base interactions energy: -369.024 where: short stacking energy: -134.831 Base-Backbone interact. energy: -0.043 local terms energy: -112.618083 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -475.510296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.510296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131929 (E_RNA) where: Base-Base interactions energy: -359.899 where: short stacking energy: -133.742 Base-Backbone interact. energy: -1.242 local terms energy: -117.991205 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -450.692878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.692878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.202283 (E_RNA) where: Base-Base interactions energy: -343.222 where: short stacking energy: -125.264 Base-Backbone interact. energy: 2.719 local terms energy: -112.699169 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 2.509 (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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -605.517429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.517429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206940 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.007 local terms energy: -166.588806 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -595.277101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.277101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.358016 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.000 local terms energy: -159.125005 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -595.991914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.991914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157010 (E_RNA) where: Base-Base interactions energy: -437.219 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.003 local terms energy: -159.130071 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -589.826238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.826238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138269 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.001 local terms energy: -158.188519 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -582.147388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433676 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -163.821 Base-Backbone interact. energy: -1.047 local terms energy: -155.938795 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -563.919985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437104 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.002 local terms energy: -140.997866 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.517 (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: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -513.897921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.897921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846064 (E_RNA) where: Base-Base interactions energy: -376.873 where: short stacking energy: -130.686 Base-Backbone interact. energy: 0.457 local terms energy: -139.430324 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -511.389928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.389928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.001669 (E_RNA) where: Base-Base interactions energy: -371.326 where: short stacking energy: -134.456 Base-Backbone interact. energy: -1.183 local terms energy: -140.492486 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -488.618097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.618097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.641041 (E_RNA) where: Base-Base interactions energy: -365.338 where: short stacking energy: -134.265 Base-Backbone interact. energy: -0.733 local terms energy: -124.570112 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -455.240367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.240367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.970424 (E_RNA) where: Base-Base interactions energy: -336.017 where: short stacking energy: -116.755 Base-Backbone interact. energy: -0.326 local terms energy: -123.627019 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 4.730 (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: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -607.779903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.779903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.114151 (E_RNA) where: Base-Base interactions energy: -447.970 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.042 local terms energy: -160.402709 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -600.077392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.077392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.190015 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.122 local terms energy: -162.723606 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -596.699598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090972 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.628 local terms energy: -164.908440 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.439 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -584.371808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.371808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644942 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.004 local terms energy: -154.968831 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -578.642741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.642741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904556 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.008 local terms energy: -158.827618 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -565.043193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.043193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434942 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.001 local terms energy: -149.125685 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -499.095342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.095342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.655343 (E_RNA) where: Base-Base interactions energy: -375.708 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.266 local terms energy: -125.681677 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -482.954222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.954222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.040856 (E_RNA) where: Base-Base interactions energy: -358.808 where: short stacking energy: -136.557 Base-Backbone interact. energy: -0.288 local terms energy: -127.816997 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 3.087 (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: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -489.144502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.144502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.762566 (E_RNA) where: Base-Base interactions energy: -366.928 where: short stacking energy: -137.871 Base-Backbone interact. energy: -0.215 local terms energy: -122.620131 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -33.881 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -450.323761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.323761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.051788 (E_RNA) where: Base-Base interactions energy: -341.986 where: short stacking energy: -125.788 Base-Backbone interact. energy: 4.593 local terms energy: -114.658751 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -607.506724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.506724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.709267 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.001 local terms energy: -163.434616 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -51.589 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: 420 Temperature: 0.950000 Total energy: -602.571472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.571472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.613106 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.002 local terms energy: -163.439583 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -596.296595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.296595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760214 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.168 local terms energy: -168.070620 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -588.648737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.648737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673800 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.002 local terms energy: -157.990802 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -575.583566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.583566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.833128 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.002 local terms energy: -148.918287 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -581.520868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.266808 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.122 local terms energy: -160.812943 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -506.124932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.124932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.277655 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -142.950 Base-Backbone interact. energy: 0.764 local terms energy: -132.359598 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -502.713888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.713888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.688086 (E_RNA) where: Base-Base interactions energy: -372.108 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.722 local terms energy: -130.858468 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -451.975771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.975771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.536516 (E_RNA) where: Base-Base interactions energy: -337.906 where: short stacking energy: -122.478 Base-Backbone interact. energy: 0.495 local terms energy: -121.125365 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 6.561 (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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -479.909771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.909771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.742006 (E_RNA) where: Base-Base interactions energy: -366.439 where: short stacking energy: -137.944 Base-Backbone interact. energy: 0.710 local terms energy: -118.540983 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -607.533798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.533798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677728 (E_RNA) where: Base-Base interactions energy: -444.789 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.001 local terms energy: -162.888218 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.857 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -600.074887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.074887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.226942 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.003 local terms energy: -163.626725 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -591.096046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.096046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125472 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.010 local terms energy: -160.356512 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.328 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -588.440992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.440992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687767 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.044 local terms energy: -162.729978 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.486 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: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -575.634023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.634023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.401050 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.001 local terms energy: -153.606387 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -576.033636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.033636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309865 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.001 local terms energy: -149.960149 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -499.965334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.965334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.110766 (E_RNA) where: Base-Base interactions energy: -378.861 where: short stacking energy: -141.666 Base-Backbone interact. energy: 0.390 local terms energy: -123.922000 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -503.815280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.936895 (E_RNA) where: Base-Base interactions energy: -370.533 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.184 local terms energy: -135.220163 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -478.277766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.277766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.878810 (E_RNA) where: Base-Base interactions energy: -354.803 where: short stacking energy: -122.692 Base-Backbone interact. energy: 1.329 local terms energy: -128.404577 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -482.634785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.634785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.235123 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -138.407 Base-Backbone interact. energy: 1.073 local terms energy: -127.157063 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -604.779774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.779774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966869 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.001 local terms energy: -164.180153 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -600.537706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.537706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.728304 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.044 local terms energy: -162.852200 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -577.608918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.608918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.841434 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.003 local terms energy: -153.673491 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -49.074 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: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -581.884564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.884564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.513398 (E_RNA) where: Base-Base interactions energy: -418.834 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.007 local terms energy: -164.684586 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -573.051123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.051123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809917 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.001 local terms energy: -149.422931 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.165 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -568.206940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.638227 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.002 local terms energy: -145.086144 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.431 (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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -497.972640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.972640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.187284 (E_RNA) where: Base-Base interactions energy: -384.023 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.005 local terms energy: -119.159468 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -491.985331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.985331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.715613 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -137.234 Base-Backbone interact. energy: -1.461 local terms energy: -117.119837 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -466.637864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.637864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.445199 (E_RNA) where: Base-Base interactions energy: -357.248 where: short stacking energy: -130.760 Base-Backbone interact. energy: 4.662 local terms energy: -118.829413 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -496.023802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.023802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.048342 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.755 local terms energy: -123.118412 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -37.139 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.206039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.206039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569058 (E_RNA) where: Base-Base interactions energy: -439.683 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.001 local terms energy: -169.699410 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -598.467514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.467514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.714352 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.001 local terms energy: -164.604194 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.308 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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -595.647099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.647099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.306866 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.000 local terms energy: -164.631192 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.001 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: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -589.673261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.673261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.783104 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.279 local terms energy: -161.686116 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.303 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -571.071796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.071796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315030 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.576 local terms energy: -142.727702 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -556.708307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.708307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.891702 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.003 local terms energy: -144.527044 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -502.599089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.599089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.988521 (E_RNA) where: Base-Base interactions energy: -378.174 where: short stacking energy: -139.398 Base-Backbone interact. energy: 0.898 local terms energy: -125.871763 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.389 (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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -488.127707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.127707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.131814 (E_RNA) where: Base-Base interactions energy: -372.137 where: short stacking energy: -130.254 Base-Backbone interact. energy: 4.225 local terms energy: -122.619096 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -474.971416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.971416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.320262 (E_RNA) where: Base-Base interactions energy: -345.279 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.487 local terms energy: -131.631755 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -457.088077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.088077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.115320 (E_RNA) where: Base-Base interactions energy: -353.980 where: short stacking energy: -131.443 Base-Backbone interact. energy: -0.496 local terms energy: -108.639768 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 6.027 (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: 424 Temperature: 0.900000 Total energy: -604.455853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.455853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.573006 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.010 local terms energy: -162.331649 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -594.574180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.574180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.056637 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.083 local terms energy: -159.683301 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -586.046587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.046587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274199 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.001 local terms energy: -148.936624 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -581.217900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.667613 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.005 local terms energy: -153.221952 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -569.667829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.667829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.723163 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.280 local terms energy: -153.856661 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.585 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -566.711021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454690 (E_RNA) where: Base-Base interactions energy: -409.322 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.125 local terms energy: -158.008088 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -49.250 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: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -498.272318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.272318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.888517 (E_RNA) where: Base-Base interactions energy: -373.671 where: short stacking energy: -131.749 Base-Backbone interact. energy: 1.282 local terms energy: -131.569719 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -486.334923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.334923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.101879 (E_RNA) where: Base-Base interactions energy: -369.158 where: short stacking energy: -134.726 Base-Backbone interact. energy: 0.101 local terms energy: -119.662416 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -465.758059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.758059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.898404 (E_RNA) where: Base-Base interactions energy: -361.916 where: short stacking energy: -124.326 Base-Backbone interact. energy: -0.737 local terms energy: -105.244868 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -30.525 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -479.332527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.332527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.511474 (E_RNA) where: Base-Base interactions energy: -350.293 where: short stacking energy: -127.612 Base-Backbone interact. energy: 0.714 local terms energy: -133.375525 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -602.037255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.037255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382647 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.001 local terms energy: -159.510599 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -599.480907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.906437 (E_RNA) where: Base-Base interactions energy: -437.324 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.046 local terms energy: -162.536949 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -592.828464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.828464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216109 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.002 local terms energy: -152.550675 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.528 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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -583.291493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.291493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529422 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.003 local terms energy: -153.775080 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -48.966 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -577.173226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.173226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317243 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.487 local terms energy: -152.088802 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -557.234362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.234362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.545800 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.224 local terms energy: -146.131295 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -522.815165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.815165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.824989 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -140.007 Base-Backbone interact. energy: 0.618 local terms energy: -130.699485 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -38.651 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -459.066118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.066118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.409012 (E_RNA) where: Base-Base interactions energy: -339.410 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.907 local terms energy: -126.092301 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -470.346384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.346384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.061042 (E_RNA) where: Base-Base interactions energy: -358.772 where: short stacking energy: -129.455 Base-Backbone interact. energy: 1.476 local terms energy: -114.764552 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 1.715 (S_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: 425 Temperature: 1.350000 Total energy: -484.574358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.574358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.676877 (E_RNA) where: Base-Base interactions energy: -369.941 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.298 local terms energy: -120.671993 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -599.708857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.900401 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.002 local terms energy: -159.617383 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -47.024 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -605.767086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.767086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403480 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.001 local terms energy: -164.724585 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -586.248650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.248650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308672 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.044 local terms energy: -154.467738 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -586.880241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.880241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.671821 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.122 local terms energy: -158.906681 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -50.058 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: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -575.315788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.445470 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.008 local terms energy: -155.937405 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.098 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: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -565.490011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.490011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.383122 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.007 local terms energy: -142.670529 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -51.648 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: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -459.752862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.752862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.009025 (E_RNA) where: Base-Base interactions energy: -340.816 where: short stacking energy: -117.765 Base-Backbone interact. energy: 1.025 local terms energy: -121.218089 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -492.539362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.539362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.219672 (E_RNA) where: Base-Base interactions energy: -386.669 where: short stacking energy: -138.623 Base-Backbone interact. energy: 1.878 local terms energy: -113.869440 where: bonds (distance) C4'-P energy: -8.473 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -482.236803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.236803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.917082 (E_RNA) where: Base-Base interactions energy: -364.200 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.171 local terms energy: -120.545600 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -478.724230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.724230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.964982 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -132.165 Base-Backbone interact. energy: 0.314 local terms energy: -119.523141 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -601.824640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.868945 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.001 local terms energy: -162.902574 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -600.111632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.111632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.449496 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.001 local terms energy: -165.852361 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -592.118648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.118648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326664 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.000 local terms energy: -159.721633 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -591.184715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.537829 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.000 local terms energy: -157.163423 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -571.189848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.189848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.388892 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.025 local terms energy: -146.112307 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -575.092767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192093 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.000 local terms energy: -153.894086 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -482.955299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.955299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.791854 (E_RNA) where: Base-Base interactions energy: -367.326 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.027 local terms energy: -119.438387 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -480.631816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.631816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.447978 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.313 local terms energy: -112.535426 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -34.007 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -483.584692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.584692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450112 (E_RNA) where: Base-Base interactions energy: -356.333 where: short stacking energy: -134.620 Base-Backbone interact. energy: -0.311 local terms energy: -128.806156 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -494.904772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.904772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.174628 (E_RNA) where: Base-Base interactions energy: -359.693 where: short stacking energy: -131.682 Base-Backbone interact. energy: 0.442 local terms energy: -138.923216 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -609.582657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.582657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.840480 (E_RNA) where: Base-Base interactions energy: -443.178 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.001 local terms energy: -166.661615 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -593.780789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.780789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.505990 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.319 local terms energy: -160.645165 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -591.113128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.113128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.321284 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.001 local terms energy: -159.380249 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -586.414208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.414208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.242048 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.005 local terms energy: -157.140918 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -575.842080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.059617 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.041 local terms energy: -156.619516 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -48.307 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -565.005580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.291435 (E_RNA) where: Base-Base interactions energy: -416.861 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.011 local terms energy: -148.419442 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -45.174 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: 428 Temperature: 1.200000 Total energy: -500.178826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.178826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.569780 (E_RNA) where: Base-Base interactions energy: -387.061 where: short stacking energy: -134.168 Base-Backbone interact. energy: 0.828 local terms energy: -114.336630 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -467.522343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.522343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.115461 (E_RNA) where: Base-Base interactions energy: -348.184 where: short stacking energy: -124.639 Base-Backbone interact. energy: -0.144 local terms energy: -123.787570 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 4.593 (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: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -483.537590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.537590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.717319 (E_RNA) where: Base-Base interactions energy: -354.787 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.668 local terms energy: -129.261879 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -31.763 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -490.348900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.348900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123323 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -142.884 Base-Backbone interact. energy: -0.808 local terms energy: -120.948773 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -40.657 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: 429 Temperature: 0.900000 Total energy: -600.997186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.997186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.709556 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.001 local terms energy: -168.449532 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.886 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: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -587.752609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.162379 (E_RNA) where: Base-Base interactions energy: -430.671 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.000 local terms energy: -157.539015 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.410 (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: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -590.582545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.582545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728387 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.004 local terms energy: -152.521017 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -588.831043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.831043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.988246 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.001 local terms energy: -151.776533 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.384 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: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -573.529395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.529395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.826372 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.576 local terms energy: -154.070075 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -571.347831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.872949 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.006 local terms energy: -151.236254 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -48.071 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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -497.315696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.315696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.812832 (E_RNA) where: Base-Base interactions energy: -362.081 where: short stacking energy: -133.720 Base-Backbone interact. energy: 0.295 local terms energy: -138.027212 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -488.977546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.977546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.096732 (E_RNA) where: Base-Base interactions energy: -359.417 where: short stacking energy: -130.106 Base-Backbone interact. energy: 0.337 local terms energy: -131.973060 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -442.497216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.497216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.174847 (E_RNA) where: Base-Base interactions energy: -330.241 where: short stacking energy: -115.200 Base-Backbone interact. energy: 0.690 local terms energy: -115.623902 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -478.578998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.578998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.182478 (E_RNA) where: Base-Base interactions energy: -339.691 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.137 local terms energy: -141.354424 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -600.313267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.405655 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.002 local terms energy: -162.395016 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -592.260828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.385373 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.123 local terms energy: -149.663140 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -586.099831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.099831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.268323 (E_RNA) where: Base-Base interactions energy: -436.641 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.197 local terms energy: -149.429772 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -591.093363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.093363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257274 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -158.829546 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.147 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: 430 Temperature: 1.100000 Total energy: -573.272163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.272163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.740946 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.613 local terms energy: -152.204000 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -561.497744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588609 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.003 local terms energy: -133.769828 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -497.278910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.278910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.705618 (E_RNA) where: Base-Base interactions energy: -369.945 where: short stacking energy: -132.720 Base-Backbone interact. energy: 0.874 local terms energy: -130.634807 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -36.638 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: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -513.032783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.032783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083667 (E_RNA) where: Base-Base interactions energy: -380.700 where: short stacking energy: -141.328 Base-Backbone interact. energy: -0.797 local terms energy: -134.586914 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -488.792761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.792761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.464264 (E_RNA) where: Base-Base interactions energy: -370.054 where: short stacking energy: -134.878 Base-Backbone interact. energy: 1.703 local terms energy: -121.113000 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -40.614 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: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -436.922953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.922953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.470135 (E_RNA) where: Base-Base interactions energy: -331.982 where: short stacking energy: -119.847 Base-Backbone interact. energy: 0.111 local terms energy: -107.599236 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 2.547 (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: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -599.712945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.712945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985454 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.001 local terms energy: -160.922669 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -592.992246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075036 (E_RNA) where: Base-Base interactions energy: -436.399 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.000 local terms energy: -156.675707 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -588.541544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.541544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.780610 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.001 local terms energy: -156.999598 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -589.029001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.029001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.550443 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.002 local terms energy: -163.300800 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.892 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: 431 Temperature: 1.100000 Total energy: -570.837702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.837702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458930 (E_RNA) where: Base-Base interactions energy: -429.196 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.067 local terms energy: -142.195422 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -51.217 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: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -559.905100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.432049 (E_RNA) where: Base-Base interactions energy: -408.673 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.065 local terms energy: -151.694525 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -502.469507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.469507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.816946 (E_RNA) where: Base-Base interactions energy: -371.066 where: short stacking energy: -142.516 Base-Backbone interact. energy: 1.910 local terms energy: -135.660633 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -491.985552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.985552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.535342 (E_RNA) where: Base-Base interactions energy: -361.637 where: short stacking energy: -131.877 Base-Backbone interact. energy: -0.743 local terms energy: -130.154839 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -475.004786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.004786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.756854 (E_RNA) where: Base-Base interactions energy: -359.924 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.704 local terms energy: -120.128063 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 5.752 (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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -443.415661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.415661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.764935 (E_RNA) where: Base-Base interactions energy: -339.497 where: short stacking energy: -120.401 Base-Backbone interact. energy: -0.397 local terms energy: -107.871475 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -595.443758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.443758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139166 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.001 local terms energy: -159.375830 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.292 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: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -594.842518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.842518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.022701 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.000 local terms energy: -156.915311 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -590.464406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.882295 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.001 local terms energy: -161.235706 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -588.316321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412078 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.041 local terms energy: -154.827351 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -579.936886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.936886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.123366 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.003 local terms energy: -159.567050 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -51.371 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: 432 Temperature: 1.150000 Total energy: -569.255810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.584788 (E_RNA) where: Base-Base interactions energy: -413.022 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.192 local terms energy: -156.370669 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.959 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -511.248203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.248203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.640495 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -140.037 Base-Backbone interact. energy: 0.709 local terms energy: -132.395307 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -39.773 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: 432 Temperature: 1.250000 Total energy: -482.942196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.942196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.614687 (E_RNA) where: Base-Base interactions energy: -356.905 where: short stacking energy: -130.398 Base-Backbone interact. energy: -0.409 local terms energy: -130.301149 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 4.672 (S_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: 432 Temperature: 1.300000 Total energy: -468.444351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.444351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.030895 (E_RNA) where: Base-Base interactions energy: -347.687 where: short stacking energy: -126.502 Base-Backbone interact. energy: -0.375 local terms energy: -124.968994 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -445.761522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.761522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.197219 (E_RNA) where: Base-Base interactions energy: -320.434 where: short stacking energy: -104.189 Base-Backbone interact. energy: -0.129 local terms energy: -127.634885 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -603.093601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.093601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.303022 (E_RNA) where: Base-Base interactions energy: -442.088 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.001 local terms energy: -161.213711 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -601.604123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.604123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.896769 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.003 local terms energy: -169.029811 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.293 (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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -585.843147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.843147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772585 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.001 local terms energy: -160.481431 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -588.374682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.699836 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.041 local terms energy: -153.386103 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -576.834279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.124194 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.001 local terms energy: -150.750432 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -569.439201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062845 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.002 local terms energy: -160.737501 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.365 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: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -503.763679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.763679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.811400 (E_RNA) where: Base-Base interactions energy: -373.188 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.160 local terms energy: -131.463362 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -35.397 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: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -500.261661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.261661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.903682 (E_RNA) where: Base-Base interactions energy: -376.949 where: short stacking energy: -139.984 Base-Backbone interact. energy: -0.025 local terms energy: -126.929666 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 3.642 (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: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -484.009159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.009159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.227372 (E_RNA) where: Base-Base interactions energy: -350.982 where: short stacking energy: -135.045 Base-Backbone interact. energy: -0.687 local terms energy: -135.558468 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -445.386958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.386958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.436067 (E_RNA) where: Base-Base interactions energy: -321.980 where: short stacking energy: -118.895 Base-Backbone interact. energy: -0.073 local terms energy: -127.382587 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -605.493743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.493743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849701 (E_RNA) where: Base-Base interactions energy: -442.788 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.041 local terms energy: -163.019921 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.929 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: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -595.199477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.199477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.488724 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.000 local terms energy: -156.002857 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -586.556510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.697424 (E_RNA) where: Base-Base interactions energy: -441.192 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.046 local terms energy: -145.458933 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.858 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -563.332182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.599562 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.002 local terms energy: -134.803148 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -574.441998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.927811 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.004 local terms energy: -147.958868 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -574.124345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.124345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486597 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.002 local terms energy: -150.721603 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -507.459080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.459080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.932913 (E_RNA) where: Base-Base interactions energy: -377.542 where: short stacking energy: -133.547 Base-Backbone interact. energy: 2.403 local terms energy: -132.794021 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -39.556 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -502.393275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.393275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102324 (E_RNA) where: Base-Base interactions energy: -372.449 where: short stacking energy: -143.225 Base-Backbone interact. energy: 0.348 local terms energy: -133.000753 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 2.709 (S_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: 434 Temperature: 1.300000 Total energy: -508.545360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.545360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.198336 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -143.477 Base-Backbone interact. energy: 2.614 local terms energy: -129.145244 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -437.095501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.095501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.463968 (E_RNA) where: Base-Base interactions energy: -339.078 where: short stacking energy: -126.966 Base-Backbone interact. energy: 1.165 local terms energy: -106.551406 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.411327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.762847 (E_RNA) where: Base-Base interactions energy: -446.291 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.017 local terms energy: -162.454953 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -599.134914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334949 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.123 local terms energy: -164.346786 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -591.668015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.668015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.028797 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.001 local terms energy: -158.428453 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -588.640477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.640477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779655 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.002 local terms energy: -155.892944 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -572.796241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.796241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265098 (E_RNA) where: Base-Base interactions energy: -422.476 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.057 local terms energy: -150.732737 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -578.453442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003461 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.000 local terms energy: -162.868303 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -50.440 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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -478.335880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.335880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.194784 (E_RNA) where: Base-Base interactions energy: -356.026 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.371 local terms energy: -124.798045 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -485.162864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.162864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.152315 (E_RNA) where: Base-Base interactions energy: -354.001 where: short stacking energy: -126.172 Base-Backbone interact. energy: 4.561 local terms energy: -138.588167 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -488.632217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.632217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.363557 (E_RNA) where: Base-Base interactions energy: -364.855 where: short stacking energy: -124.203 Base-Backbone interact. energy: 0.547 local terms energy: -126.054758 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -476.916001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.916001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.163326 (E_RNA) where: Base-Base interactions energy: -350.602 where: short stacking energy: -125.948 Base-Backbone interact. energy: 0.208 local terms energy: -129.769388 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -598.321252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.321252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518546 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.243 local terms energy: -165.971789 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -594.747212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.067968 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.001 local terms energy: -164.710378 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -581.199580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.199580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.335490 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.052 local terms energy: -159.152679 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -583.461645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932484 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.002 local terms energy: -148.774936 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -47.642 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -582.084561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.084561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.359421 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.191 local terms energy: -170.977529 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -569.965166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.965166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.491368 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.001 local terms energy: -155.537046 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -493.958755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.958755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.491718 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.115 local terms energy: -124.524654 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -488.052455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.052455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.074251 (E_RNA) where: Base-Base interactions energy: -358.737 where: short stacking energy: -124.059 Base-Backbone interact. energy: 0.075 local terms energy: -131.412545 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -476.386942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.386942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.672508 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -133.597 Base-Backbone interact. energy: -0.379 local terms energy: -105.786281 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -485.839996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.839996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.786396 (E_RNA) where: Base-Base interactions energy: -355.789 where: short stacking energy: -132.530 Base-Backbone interact. energy: -0.535 local terms energy: -135.462927 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -605.516674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.618183 (E_RNA) where: Base-Base interactions energy: -443.349 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.002 local terms energy: -162.266612 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -591.656829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063104 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.002 local terms energy: -153.731806 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.413 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: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -596.367269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.147365 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -165.141 Base-Backbone interact. energy: 0.160 local terms energy: -169.499291 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -584.503123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.503123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.803803 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.006 local terms energy: -152.820067 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -576.693336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.693336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.919563 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.002 local terms energy: -153.455909 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -47.159 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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -557.105401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.560266 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.003 local terms energy: -151.010151 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -493.498065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.498065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.072282 (E_RNA) where: Base-Base interactions energy: -373.696 where: short stacking energy: -139.389 Base-Backbone interact. energy: 0.214 local terms energy: -124.589633 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -493.309666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.309666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.913818 (E_RNA) where: Base-Base interactions energy: -366.276 where: short stacking energy: -128.267 Base-Backbone interact. energy: 0.117 local terms energy: -128.753997 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -476.260184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.260184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.593605 (E_RNA) where: Base-Base interactions energy: -352.829 where: short stacking energy: -131.803 Base-Backbone interact. energy: -1.235 local terms energy: -124.529400 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -475.287696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.287696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.373922 (E_RNA) where: Base-Base interactions energy: -357.704 where: short stacking energy: -127.067 Base-Backbone interact. energy: -1.240 local terms energy: -120.429629 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -606.483874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.483874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739443 (E_RNA) where: Base-Base interactions energy: -438.014 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.011 local terms energy: -168.714519 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -600.426945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.426945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587379 (E_RNA) where: Base-Base interactions energy: -439.093 where: short stacking energy: -174.691 Base-Backbone interact. energy: -0.000 local terms energy: -161.494181 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -51.044 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: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -593.584597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.584597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075269 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.001 local terms energy: -163.233002 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -592.290651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566515 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.008 local terms energy: -163.482391 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -51.205 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: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -577.152406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646988 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.001 local terms energy: -148.410013 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -46.547 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -565.765460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.765460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.331878 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.001 local terms energy: -155.807570 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.230 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: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -498.457389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.457389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.824247 (E_RNA) where: Base-Base interactions energy: -374.771 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.145 local terms energy: -124.909157 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -500.800916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.800916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.483626 (E_RNA) where: Base-Base interactions energy: -385.383 where: short stacking energy: -141.818 Base-Backbone interact. energy: 0.428 local terms energy: -117.528059 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -483.465338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.465338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.280367 (E_RNA) where: Base-Base interactions energy: -361.258 where: short stacking energy: -126.094 Base-Backbone interact. energy: -0.303 local terms energy: -122.719831 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -446.222033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.222033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.582893 (E_RNA) where: Base-Base interactions energy: -333.865 where: short stacking energy: -120.576 Base-Backbone interact. energy: 0.074 local terms energy: -115.792155 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -603.916095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.068154 (E_RNA) where: Base-Base interactions energy: -443.300 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.479 local terms energy: -160.573618 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -599.201062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.201062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493953 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.002 local terms energy: -160.750870 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -48.531 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: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -587.215781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.215781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425981 (E_RNA) where: Base-Base interactions energy: -428.882 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.001 local terms energy: -158.542364 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -585.455934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.814735 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.001 local terms energy: -154.698443 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -580.514349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058835 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.314 local terms energy: -155.961596 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -567.147881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.147881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.518162 (E_RNA) where: Base-Base interactions energy: -414.750 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.002 local terms energy: -152.766324 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -17.199 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -515.039028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.039028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.727743 (E_RNA) where: Base-Base interactions energy: -378.773 where: short stacking energy: -132.075 Base-Backbone interact. energy: 0.261 local terms energy: -137.215446 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -492.637717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.637717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.795065 (E_RNA) where: Base-Base interactions energy: -365.560 where: short stacking energy: -129.921 Base-Backbone interact. energy: 1.055 local terms energy: -129.290450 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -36.735 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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -484.485573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.485573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.350736 (E_RNA) where: Base-Base interactions energy: -352.682 where: short stacking energy: -130.405 Base-Backbone interact. energy: 0.451 local terms energy: -133.120443 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -447.077954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.077954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.355627 (E_RNA) where: Base-Base interactions energy: -352.249 where: short stacking energy: -126.495 Base-Backbone interact. energy: 3.185 local terms energy: -101.291828 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -602.123291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.442167 (E_RNA) where: Base-Base interactions energy: -442.353 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.001 local terms energy: -160.088946 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -47.984 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: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -603.060006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.060006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.314988 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.258 local terms energy: -168.958230 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -49.929 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: 440 Temperature: 1.000000 Total energy: -593.028841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.028841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.320552 (E_RNA) where: Base-Base interactions energy: -428.419 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.001 local terms energy: -164.900688 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -584.731663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.731663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659536 (E_RNA) where: Base-Base interactions energy: -425.164 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.239 local terms energy: -160.256496 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -47.036 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -576.433805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.433805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.715418 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.249 local terms energy: -160.715318 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -570.572278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.062930 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.003 local terms energy: -150.668951 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -50.401 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: 440 Temperature: 1.200000 Total energy: -486.649153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.649153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.637876 (E_RNA) where: Base-Base interactions energy: -355.128 where: short stacking energy: -121.444 Base-Backbone interact. energy: -0.498 local terms energy: -132.870759 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -500.490208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.490208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.935113 (E_RNA) where: Base-Base interactions energy: -372.459 where: short stacking energy: -132.420 Base-Backbone interact. energy: 1.570 local terms energy: -131.045618 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -502.703973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.703973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.168317 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -137.440 Base-Backbone interact. energy: 1.547 local terms energy: -121.486154 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 2.464 (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: 440 Temperature: 1.350000 Total energy: -450.945787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.945787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.092187 (E_RNA) where: Base-Base interactions energy: -338.744 where: short stacking energy: -121.397 Base-Backbone interact. energy: 1.432 local terms energy: -117.780322 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 4.146 (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: 441 Temperature: 0.900000 Total energy: -598.019806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.019806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.242164 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.002 local terms energy: -166.395399 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -600.458078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.458078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.576753 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.003 local terms energy: -169.400443 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -589.319802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.793199 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.045 local terms energy: -155.486388 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -48.134 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: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -579.406254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151729 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.001 local terms energy: -155.324654 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -586.496343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.496343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.047809 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.004 local terms energy: -153.414489 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -570.662176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252051 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.125 local terms energy: -148.773194 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -499.116594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.116594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.695837 (E_RNA) where: Base-Base interactions energy: -362.112 where: short stacking energy: -126.674 Base-Backbone interact. energy: 1.590 local terms energy: -140.908319 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -502.897276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.897276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.372135 (E_RNA) where: Base-Base interactions energy: -383.410 where: short stacking energy: -127.650 Base-Backbone interact. energy: -0.945 local terms energy: -120.017085 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -489.989780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.989780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.348845 (E_RNA) where: Base-Base interactions energy: -365.340 where: short stacking energy: -133.425 Base-Backbone interact. energy: 0.297 local terms energy: -127.305766 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 2.359 (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: 441 Temperature: 1.350000 Total energy: -468.802259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.802259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.523021 (E_RNA) where: Base-Base interactions energy: -361.794 where: short stacking energy: -131.111 Base-Backbone interact. energy: 6.966 local terms energy: -115.694733 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -34.480 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: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -595.594562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.707683 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.000 local terms energy: -169.792411 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -598.418063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.418063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.465144 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.004 local terms energy: -161.046138 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -597.644404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.644404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.716609 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.000 local terms energy: -167.273537 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -594.945511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.945511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.391810 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.001 local terms energy: -163.125504 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -582.708405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.708405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.837169 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.010 local terms energy: -161.132945 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.765 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -568.287610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.287610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740081 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.044 local terms energy: -146.926247 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -499.210720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.210720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.835595 (E_RNA) where: Base-Base interactions energy: -371.248 where: short stacking energy: -136.950 Base-Backbone interact. energy: 0.241 local terms energy: -130.829080 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -485.202727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.202727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.316179 (E_RNA) where: Base-Base interactions energy: -362.070 where: short stacking energy: -129.497 Base-Backbone interact. energy: 4.139 local terms energy: -128.385300 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -500.952573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.952573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.349931 (E_RNA) where: Base-Base interactions energy: -366.571 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.795 local terms energy: -133.983574 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -34.473 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: 442 Temperature: 1.350000 Total energy: -479.480953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.480953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.002926 (E_RNA) where: Base-Base interactions energy: -354.488 where: short stacking energy: -127.877 Base-Backbone interact. energy: 1.796 local terms energy: -129.310671 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 2.522 (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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -597.880944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.880944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033688 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.002 local terms energy: -160.192737 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -51.912 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: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -604.155820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421794 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.000 local terms energy: -166.253907 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.628312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854421 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.159 local terms energy: -165.183915 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -582.885449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.885449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582645 (E_RNA) where: Base-Base interactions energy: -429.518 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.031 local terms energy: -154.033782 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -47.216 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -591.332609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.332609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.470074 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.003 local terms energy: -158.376528 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -563.166384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.166384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.839104 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.009 local terms energy: -149.805826 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -49.750 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -517.103842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.103842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.165349 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -140.436 Base-Backbone interact. energy: 0.948 local terms energy: -130.729582 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -506.134812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.134812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.447725 (E_RNA) where: Base-Base interactions energy: -375.881 where: short stacking energy: -140.292 Base-Backbone interact. energy: 0.642 local terms energy: -132.208649 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -505.101004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.101004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.781063 (E_RNA) where: Base-Base interactions energy: -377.385 where: short stacking energy: -138.678 Base-Backbone interact. energy: 0.000 local terms energy: -128.396275 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -460.317457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.317457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.085659 (E_RNA) where: Base-Base interactions energy: -343.216 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.370 local terms energy: -122.499711 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -599.552838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.552838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015312 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.290 local terms energy: -161.227922 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.203 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -594.069488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.069488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.446080 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.007 local terms energy: -159.949239 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -593.838857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.838857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187806 (E_RNA) where: Base-Base interactions energy: -426.072 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.000 local terms energy: -168.192735 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.411702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.411702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.945105 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.014 local terms energy: -162.635784 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -572.925134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329530 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.000 local terms energy: -147.022398 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -579.916450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076477 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.000 local terms energy: -156.603495 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -47.739 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: 444 Temperature: 1.200000 Total energy: -505.360872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.360872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.117808 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -139.052 Base-Backbone interact. energy: -0.023 local terms energy: -137.870303 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -495.852537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.852537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.525438 (E_RNA) where: Base-Base interactions energy: -365.509 where: short stacking energy: -129.276 Base-Backbone interact. energy: -0.101 local terms energy: -134.915487 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 4.673 (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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -490.412841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.412841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.027566 (E_RNA) where: Base-Base interactions energy: -371.899 where: short stacking energy: -140.384 Base-Backbone interact. energy: 5.187 local terms energy: -131.315744 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 7.615 (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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -474.855935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.855935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.574043 (E_RNA) where: Base-Base interactions energy: -360.504 where: short stacking energy: -127.263 Base-Backbone interact. energy: 0.535 local terms energy: -115.605136 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -32.735 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -604.818915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.818915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.257585 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -176.827 Base-Backbone interact. energy: -0.156 local terms energy: -162.115170 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -602.326755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.326755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.689381 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -168.887 Base-Backbone interact. energy: 0.906 local terms energy: -169.718696 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -590.980511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.111942 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.001 local terms energy: -158.034465 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -580.314605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631825 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.005 local terms energy: -152.179305 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -577.333412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.333412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.828616 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.328 local terms energy: -154.519865 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -46.286 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: 445 Temperature: 1.150000 Total energy: -511.560189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.560189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.073076 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.326 local terms energy: -119.406487 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -563.688620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.688620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.458696 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.284 local terms energy: -148.634755 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -48.987 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: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -511.662034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.662034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.037315 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.501 local terms energy: -123.706678 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -494.514389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.514389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.422243 (E_RNA) where: Base-Base interactions energy: -363.142 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.895 local terms energy: -134.384549 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 3.908 (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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -487.654313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.654313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.362912 (E_RNA) where: Base-Base interactions energy: -351.375 where: short stacking energy: -140.294 Base-Backbone interact. energy: 1.254 local terms energy: -142.241777 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -595.728366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.079197 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.004 local terms energy: -158.117248 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -52.123 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -594.999801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.999801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.173019 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.001 local terms energy: -166.905963 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -588.309651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481278 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.041 local terms energy: -153.522082 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -585.975175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.975175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273085 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.001 local terms energy: -147.123375 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -568.519922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.439401 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.051 local terms energy: -149.691582 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -45.284 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -509.939292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.939292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.945950 (E_RNA) where: Base-Base interactions energy: -380.104 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.300 local terms energy: -131.117303 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -567.079312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.764628 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.041 local terms energy: -141.125811 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -498.014642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.014642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.995525 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -137.954 Base-Backbone interact. energy: 1.705 local terms energy: -126.326528 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 2.981 (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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -489.618401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.618401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.554767 (E_RNA) where: Base-Base interactions energy: -356.071 where: short stacking energy: -128.069 Base-Backbone interact. energy: -0.637 local terms energy: -137.846600 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -459.432159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.432159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.285454 (E_RNA) where: Base-Base interactions energy: -347.833 where: short stacking energy: -131.672 Base-Backbone interact. energy: 0.778 local terms energy: -115.230200 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -33.670 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -600.845971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.845971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553347 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.122 local terms energy: -161.092316 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -596.306962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.306962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.516994 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.005 local terms energy: -159.169157 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -587.502560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.211357 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.001 local terms energy: -162.672590 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -575.735106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.735106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129884 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.070 local terms energy: -149.617151 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -47.271 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -581.053948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.374004 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.000 local terms energy: -155.824402 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -574.886825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.886825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644397 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.279 local terms energy: -154.153222 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -509.209629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.209629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.481194 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -139.805 Base-Backbone interact. energy: 0.377 local terms energy: -136.912115 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -35.468 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: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -505.307819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.894990 (E_RNA) where: Base-Base interactions energy: -371.099 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.374 local terms energy: -138.421962 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -490.358154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.578566 (E_RNA) where: Base-Base interactions energy: -367.825 where: short stacking energy: -130.544 Base-Backbone interact. energy: -0.060 local terms energy: -125.692830 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -455.204983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.204983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.939404 (E_RNA) where: Base-Base interactions energy: -334.521 where: short stacking energy: -117.731 Base-Backbone interact. energy: -0.271 local terms energy: -123.147265 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -608.761300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.761300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.949543 (E_RNA) where: Base-Base interactions energy: -439.934 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.013 local terms energy: -169.002663 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -597.161249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.161249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.435849 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.011 local terms energy: -163.143296 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -587.018060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.558157 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.166 local terms energy: -153.603232 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -587.849666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.849666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.251191 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.648 local terms energy: -157.446318 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -575.229242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.229242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.816984 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.001 local terms energy: -152.428209 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -49.477 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -576.782006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891346 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.001 local terms energy: -155.557456 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -501.619976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.619976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.546398 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -134.182 Base-Backbone interact. energy: 0.210 local terms energy: -127.427685 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -491.806529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.806529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.717245 (E_RNA) where: Base-Base interactions energy: -363.252 where: short stacking energy: -131.132 Base-Backbone interact. energy: 1.886 local terms energy: -133.351448 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -491.434877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.434877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.576715 (E_RNA) where: Base-Base interactions energy: -356.147 where: short stacking energy: -128.053 Base-Backbone interact. energy: 0.245 local terms energy: -137.674080 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 2.142 (S_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: 448 Temperature: 1.350000 Total energy: -445.991005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.991005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.066845 (E_RNA) where: Base-Base interactions energy: -328.390 where: short stacking energy: -126.235 Base-Backbone interact. energy: -0.637 local terms energy: -124.040104 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 7.076 (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: 449 Temperature: 0.900000 Total energy: -606.046624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.046624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.309455 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.001 local terms energy: -166.014477 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -600.498372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.157686 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.619 local terms energy: -165.736433 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.659 (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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -587.189721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.189721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541289 (E_RNA) where: Base-Base interactions energy: -425.180 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.012 local terms energy: -162.349422 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -51.472 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: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -590.539678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.745313 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.290 local terms energy: -153.339438 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -573.338408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.444099 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.001 local terms energy: -142.705788 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -567.725275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.725275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063231 (E_RNA) where: Base-Base interactions energy: -424.186 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.017 local terms energy: -143.859393 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -519.400860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.400860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.036644 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -139.562 Base-Backbone interact. energy: -0.418 local terms energy: -141.713697 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -505.340892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.126415 (E_RNA) where: Base-Base interactions energy: -388.014 where: short stacking energy: -136.638 Base-Backbone interact. energy: 2.269 local terms energy: -120.381053 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -36.239 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -499.579578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.579578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.570971 (E_RNA) where: Base-Base interactions energy: -370.083 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.294 local terms energy: -131.194530 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -466.932623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.932623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.748303 (E_RNA) where: Base-Base interactions energy: -342.502 where: short stacking energy: -125.775 Base-Backbone interact. energy: 4.879 local terms energy: -132.125431 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -597.952092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301073 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.240 local terms energy: -157.791819 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -604.792657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.234944 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.000 local terms energy: -166.569461 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.929 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: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -594.798620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.019725 (E_RNA) where: Base-Base interactions energy: -432.610 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.005 local terms energy: -162.404896 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.515 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: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -580.617579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.617579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.103281 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.007 local terms energy: -160.324181 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -47.260 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: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -582.980273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.980273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548794 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.148 local terms energy: -158.140550 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -568.538851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.538851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.881776 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.009 local terms energy: -147.365589 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -48.877 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: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -506.114480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.114480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.983872 (E_RNA) where: Base-Base interactions energy: -377.724 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.488 local terms energy: -128.771882 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -511.484535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.484535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.860327 (E_RNA) where: Base-Base interactions energy: -383.263 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.193 local terms energy: -130.404309 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -476.509946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.509946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.603686 (E_RNA) where: Base-Base interactions energy: -357.030 where: short stacking energy: -123.159 Base-Backbone interact. energy: 1.733 local terms energy: -123.306449 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -489.525169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.525169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.530555 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.658 local terms energy: -121.242887 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -603.810395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.810395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076184 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.001 local terms energy: -158.530064 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.331 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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -597.122323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.122323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.603807 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.163 local terms energy: -167.039629 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -591.814741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533559 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.001 local terms energy: -158.930661 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -47.898 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -582.479761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761183 (E_RNA) where: Base-Base interactions energy: -420.448 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.086 local terms energy: -162.368255 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -582.392742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.855587 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.002 local terms energy: -169.534212 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -52.396 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -573.215892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.215892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.319403 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -161.279 Base-Backbone interact. energy: 0.198 local terms energy: -148.701217 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -50.403 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -508.727494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.727494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.037078 (E_RNA) where: Base-Base interactions energy: -377.342 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.660 local terms energy: -134.035107 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -498.113992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.113992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.718778 (E_RNA) where: Base-Base interactions energy: -383.520 where: short stacking energy: -142.227 Base-Backbone interact. energy: 1.395 local terms energy: -117.593593 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -476.027864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.027864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.438064 (E_RNA) where: Base-Base interactions energy: -359.416 where: short stacking energy: -128.933 Base-Backbone interact. energy: -0.158 local terms energy: -117.864190 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 1.410 (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: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -479.074191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.074191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.887723 (E_RNA) where: Base-Base interactions energy: -363.657 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.027 local terms energy: -120.204083 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -599.875242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.875242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194390 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.041 local terms energy: -170.002629 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -596.541020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.541020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783743 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.002 local terms energy: -160.971786 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -51.609 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -590.782805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.782805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.192824 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -170.055 Base-Backbone interact. energy: 1.180 local terms energy: -151.901245 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.410 (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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -584.091718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.091718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771270 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.001 local terms energy: -155.647146 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -578.672516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.672516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159198 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.004 local terms energy: -155.343431 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -559.436023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.524900 (E_RNA) where: Base-Base interactions energy: -414.196 where: short stacking energy: -152.986 Base-Backbone interact. energy: 0.252 local terms energy: -145.666992 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -504.273491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.273491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.006072 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -135.330 Base-Backbone interact. energy: -0.770 local terms energy: -124.649451 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -497.430606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.430606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.079823 (E_RNA) where: Base-Base interactions energy: -390.078 where: short stacking energy: -134.948 Base-Backbone interact. energy: 0.909 local terms energy: -112.910429 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -494.661683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.661683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.630572 (E_RNA) where: Base-Base interactions energy: -376.434 where: short stacking energy: -137.159 Base-Backbone interact. energy: -0.253 local terms energy: -118.943441 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -457.194641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.194641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.649294 (E_RNA) where: Base-Base interactions energy: -340.517 where: short stacking energy: -120.126 Base-Backbone interact. energy: -0.127 local terms energy: -121.005798 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -599.357845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.357845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.518168 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.005 local terms energy: -157.182212 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -599.319661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.439519 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.000 local terms energy: -168.383624 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -590.417655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459848 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.004 local terms energy: -160.210753 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -48.752 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: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -586.765722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649753 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.289 local terms energy: -162.813317 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -48.100 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: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -578.639657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.639657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.842169 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.000 local terms energy: -146.219275 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -560.968534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.968534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.248716 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.004 local terms energy: -148.385684 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -47.320 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -506.587715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.587715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.775364 (E_RNA) where: Base-Base interactions energy: -373.036 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.055 local terms energy: -134.684583 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -36.542 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -496.842271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.842271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.557583 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -131.451 Base-Backbone interact. energy: -0.446 local terms energy: -117.127552 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -32.534 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: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -492.356754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.356754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.841583 (E_RNA) where: Base-Base interactions energy: -376.918 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.308 local terms energy: -116.615427 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -447.186461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.186461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.727482 (E_RNA) where: Base-Base interactions energy: -338.332 where: short stacking energy: -124.951 Base-Backbone interact. energy: 3.309 local terms energy: -114.704399 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 2.541 (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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -606.527653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.527653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.764400 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.001 local terms energy: -166.182601 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -49.642 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: 454 Temperature: 0.950000 Total energy: -595.403730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.403730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.616674 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.086926 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.209 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -591.299757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190295 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.042 local terms energy: -160.159807 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -575.056187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.056187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357690 (E_RNA) where: Base-Base interactions energy: -417.660 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.002 local terms energy: -157.696097 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -580.372400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.372400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052155 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.002 local terms energy: -158.315957 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.068 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -563.912536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156486 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.591 local terms energy: -155.542998 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -501.714217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.714217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.014237 (E_RNA) where: Base-Base interactions energy: -379.464 where: short stacking energy: -140.549 Base-Backbone interact. energy: 0.800 local terms energy: -127.349802 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -508.463511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.463511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984709 (E_RNA) where: Base-Base interactions energy: -379.804 where: short stacking energy: -138.155 Base-Backbone interact. energy: 1.692 local terms energy: -130.873001 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -38.187 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: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -500.884830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.884830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.382286 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.085 local terms energy: -116.507660 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -459.331684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.331684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.693074 (E_RNA) where: Base-Base interactions energy: -332.141 where: short stacking energy: -115.777 Base-Backbone interact. energy: -0.548 local terms energy: -132.003604 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -604.436002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.436002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.597061 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.005 local terms energy: -161.747214 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -601.397578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.397578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.525731 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.575 local terms energy: -164.360241 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -50.088 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: 455 Temperature: 1.000000 Total energy: -593.787059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.787059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.318396 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -174.146 Base-Backbone interact. energy: -0.002 local terms energy: -156.933928 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -568.095793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720226 (E_RNA) where: Base-Base interactions energy: -422.740 where: short stacking energy: -158.031 Base-Backbone interact. energy: 0.394 local terms energy: -146.373321 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.328 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -571.339753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.339753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532120 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.226 local terms energy: -158.082026 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.929 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: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -536.275320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.275320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.632079 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -153.243 Base-Backbone interact. energy: 0.176 local terms energy: -132.348191 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -555.335960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.676629 (E_RNA) where: Base-Base interactions energy: -409.871 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.618 local terms energy: -147.204758 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -504.189978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.189978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.328352 (E_RNA) where: Base-Base interactions energy: -371.024 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.115 local terms energy: -134.189558 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -36.118 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: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -498.903052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.903052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.377822 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -132.149 Base-Backbone interact. energy: -0.041 local terms energy: -125.270801 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 2.475 (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: 455 Temperature: 1.350000 Total energy: -476.082455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.082455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.714660 (E_RNA) where: Base-Base interactions energy: -352.867 where: short stacking energy: -128.151 Base-Backbone interact. energy: -0.326 local terms energy: -126.521380 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -603.405310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.405310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.675379 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.000 local terms energy: -167.138245 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -599.779416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.779416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.909340 (E_RNA) where: Base-Base interactions energy: -437.505 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.002 local terms energy: -163.402216 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 1.130 (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: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -591.558803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.558803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562981 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.575 local terms energy: -149.707368 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.004 (S_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: 456 Temperature: 1.050000 Total energy: -572.767599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.044216 (E_RNA) where: Base-Base interactions energy: -421.754 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.037 local terms energy: -152.045384 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -572.092406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.092406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287753 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.018 local terms energy: -157.777663 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -525.317177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.317177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.191318 (E_RNA) where: Base-Base interactions energy: -394.832 where: short stacking energy: -141.315 Base-Backbone interact. energy: 3.523 local terms energy: -134.882063 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -510.689914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.689914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.025061 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.680 local terms energy: -135.215375 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -555.281802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.281802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454685 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.008 local terms energy: -143.915732 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -49.107 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: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -484.435185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.435185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.669401 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -127.533 Base-Backbone interact. energy: 0.767 local terms energy: -121.177748 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -483.023112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.023112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.922394 (E_RNA) where: Base-Base interactions energy: -363.648 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.043 local terms energy: -121.231545 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -601.958593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.958593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163252 (E_RNA) where: Base-Base interactions energy: -438.767 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.124 local terms energy: -163.272300 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -594.249653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.493798 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.003 local terms energy: -152.692815 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.427 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -590.070670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.070670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404226 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.002 local terms energy: -166.972646 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -582.275346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573214 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.008 local terms energy: -159.475073 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -560.143522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.143522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824444 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.009 local terms energy: -147.753917 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -522.399774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.399774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.619353 (E_RNA) where: Base-Base interactions energy: -389.469 where: short stacking energy: -145.061 Base-Backbone interact. energy: 0.560 local terms energy: -133.710893 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -503.141718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.141718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.278022 (E_RNA) where: Base-Base interactions energy: -373.498 where: short stacking energy: -133.072 Base-Backbone interact. energy: 2.779 local terms energy: -133.559173 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -38.996 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: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -551.089765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.089765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.466340 (E_RNA) where: Base-Base interactions energy: -407.459 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.217 local terms energy: -144.612801 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -497.853626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.745382 (E_RNA) where: Base-Base interactions energy: -367.237 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.264 local terms energy: -132.244754 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -472.896460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.896460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.676552 (E_RNA) where: Base-Base interactions energy: -346.054 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.204 local terms energy: -128.418432 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -601.013336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.013336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.569857 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.001 local terms energy: -167.250789 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -600.154326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475092 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.001 local terms energy: -160.133485 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.570 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: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -584.886652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265028 (E_RNA) where: Base-Base interactions energy: -424.068 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.000 local terms energy: -161.196552 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -573.701225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.701225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805600 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.007 local terms energy: -136.958495 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.104 (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: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -582.031604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.031604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.327366 (E_RNA) where: Base-Base interactions energy: -429.358 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.049 local terms energy: -152.952976 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -527.430472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.430472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.314851 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -137.790 Base-Backbone interact. energy: 0.097 local terms energy: -147.748836 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -555.736343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.736343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.263133 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.045 local terms energy: -132.519916 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -508.292868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.292868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.025462 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -134.670 Base-Backbone interact. energy: -0.830 local terms energy: -138.230887 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -499.259391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.259391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.234407 (E_RNA) where: Base-Base interactions energy: -366.120 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.862 local terms energy: -137.252685 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 4.975 (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: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -481.508337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.508337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.156707 (E_RNA) where: Base-Base interactions energy: -361.117 where: short stacking energy: -128.378 Base-Backbone interact. energy: -0.293 local terms energy: -124.745803 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -37.696 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: 459 Temperature: 0.900000 Total energy: -607.477174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.477174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.981106 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.001 local terms energy: -167.417497 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -598.261474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.261474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.650881 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -174.426 Base-Backbone interact. energy: -0.005 local terms energy: -155.040069 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -50.181 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: 459 Temperature: 1.000000 Total energy: -593.180733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.180733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.930415 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -160.703 Base-Backbone interact. energy: 0.046 local terms energy: -161.151011 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.696 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -581.706016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.706016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161547 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.045 local terms energy: -164.930284 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -583.394007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177638 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.001 local terms energy: -152.976272 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -570.024226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.267082 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.001 local terms energy: -160.064899 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -512.438396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.438396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.452277 (E_RNA) where: Base-Base interactions energy: -380.287 where: short stacking energy: -140.325 Base-Backbone interact. energy: 5.120 local terms energy: -141.284731 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -504.194657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.194657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.017082 (E_RNA) where: Base-Base interactions energy: -379.965 where: short stacking energy: -135.906 Base-Backbone interact. energy: 2.658 local terms energy: -128.709870 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 1.822 (S_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: 459 Temperature: 1.300000 Total energy: -498.727242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.727242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.488739 (E_RNA) where: Base-Base interactions energy: -375.535 where: short stacking energy: -141.845 Base-Backbone interact. energy: 0.420 local terms energy: -125.508118 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -480.549393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.549393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.492363 (E_RNA) where: Base-Base interactions energy: -365.429 where: short stacking energy: -129.108 Base-Backbone interact. energy: 0.897 local terms energy: -118.960611 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -34.188 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -611.145073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.145073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.426415 (E_RNA) where: Base-Base interactions energy: -443.131 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.292 local terms energy: -168.004184 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.994 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: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -599.725563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.725563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.730687 (E_RNA) where: Base-Base interactions energy: -442.248 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.001 local terms energy: -157.482444 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -584.918562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.918562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343047 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.003 local terms energy: -155.474938 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -574.631645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.631645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254880 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.001 local terms energy: -155.831422 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -47.953 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -579.299692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632021 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.240 local terms energy: -158.767126 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.881 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: 460 Temperature: 1.150000 Total energy: -573.292348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.292348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.380142 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.002 local terms energy: -154.502280 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -506.710800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.710800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.927556 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -138.369 Base-Backbone interact. energy: 3.089 local terms energy: -121.931973 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -494.186086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.186086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.254668 (E_RNA) where: Base-Base interactions energy: -359.864 where: short stacking energy: -126.568 Base-Backbone interact. energy: -1.461 local terms energy: -134.929517 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 2.069 (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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -483.679726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.679726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.710844 (E_RNA) where: Base-Base interactions energy: -362.415 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.527 local terms energy: -122.769011 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -476.550935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.550935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.409597 (E_RNA) where: Base-Base interactions energy: -353.829 where: short stacking energy: -131.163 Base-Backbone interact. energy: 3.008 local terms energy: -128.588884 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 2.859 (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: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -604.232871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.572079 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.000 local terms energy: -172.350165 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -596.349111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478454 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.002 local terms energy: -159.371312 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -597.217765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.217765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550887 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.004 local terms energy: -163.870845 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -583.960120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.960120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768382 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.001 local terms energy: -155.596216 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.240 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: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -564.769256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019939 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.007 local terms energy: -158.927514 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.313 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: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -562.786113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.786113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606267 (E_RNA) where: Base-Base interactions energy: -419.395 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.004 local terms energy: -144.487238 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -499.419453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.419453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.436997 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.507 local terms energy: -129.617102 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -496.633362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.633362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.066333 (E_RNA) where: Base-Base interactions energy: -370.476 where: short stacking energy: -131.025 Base-Backbone interact. energy: -1.550 local terms energy: -126.040362 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -39.519 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: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -497.517927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.517927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.722048 (E_RNA) where: Base-Base interactions energy: -363.039 where: short stacking energy: -129.815 Base-Backbone interact. energy: -1.019 local terms energy: -134.664586 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -36.532 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -451.509589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.509589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.818889 (E_RNA) where: Base-Base interactions energy: -335.445 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.506 local terms energy: -120.867418 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -606.825919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.825919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.008495 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.002 local terms energy: -164.699776 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -598.402537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.402537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.022792 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.001 local terms energy: -167.154772 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.679 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -596.322649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.322649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.987542 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.001 local terms energy: -154.879623 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -588.346256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577028 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.002 local terms energy: -163.183079 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.231 (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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -572.790947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.790947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913767 (E_RNA) where: Base-Base interactions energy: -428.122 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.002 local terms energy: -144.789783 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -571.828080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008517 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.241 local terms energy: -151.638310 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -497.852069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.852069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.850539 (E_RNA) where: Base-Base interactions energy: -371.978 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.262 local terms energy: -126.610473 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -500.748476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.748476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.844629 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.626 local terms energy: -130.047837 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -491.129853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.129853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.348167 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -133.966 Base-Backbone interact. energy: -1.017 local terms energy: -129.825030 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -449.478736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.478736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.890442 (E_RNA) where: Base-Base interactions energy: -332.947 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.677 local terms energy: -119.266933 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -608.212671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.212671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450480 (E_RNA) where: Base-Base interactions energy: -447.001 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.001 local terms energy: -161.448314 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.003 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.409660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.409660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770084 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.004 local terms energy: -163.598268 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -591.186823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562625 (E_RNA) where: Base-Base interactions energy: -437.034 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.001 local terms energy: -154.527462 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -593.730796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250020 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.003 local terms energy: -161.034815 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -575.498691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.498691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.103874 (E_RNA) where: Base-Base interactions energy: -418.858 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.241 local terms energy: -160.436885 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -567.327299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.327299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892727 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.923 local terms energy: -149.185501 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -498.499698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.499698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.259874 (E_RNA) where: Base-Base interactions energy: -371.980 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.301 local terms energy: -127.979123 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -34.382 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -513.091343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.091343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.027595 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.162 local terms energy: -132.318499 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -483.833769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.833769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.724142 (E_RNA) where: Base-Base interactions energy: -364.976 where: short stacking energy: -139.828 Base-Backbone interact. energy: 1.419 local terms energy: -125.167034 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -451.201248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.201248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.345424 (E_RNA) where: Base-Base interactions energy: -330.504 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.095 local terms energy: -122.746164 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -608.747994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.747994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.938618 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.002 local terms energy: -166.833015 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -51.119 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -601.092094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.092094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.313269 (E_RNA) where: Base-Base interactions energy: -442.627 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.166 local terms energy: -158.519740 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -606.331811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.331811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.926851 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.041 local terms energy: -171.219439 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.595 (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: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -588.184135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590430 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.041 local terms energy: -156.169850 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.806 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: 464 Temperature: 1.100000 Total energy: -571.480130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.480130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.724979 (E_RNA) where: Base-Base interactions energy: -423.176 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.073 local terms energy: -149.381588 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -571.559482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.559482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.795628 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.001 local terms energy: -144.933599 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -531.401869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.401869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.808094 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -145.902 Base-Backbone interact. energy: 2.361 local terms energy: -138.414719 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 1.406 (S_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: 464 Temperature: 1.250000 Total energy: -487.286479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.286479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.223756 (E_RNA) where: Base-Base interactions energy: -368.639 where: short stacking energy: -131.626 Base-Backbone interact. energy: 1.518 local terms energy: -121.103116 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -35.952 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: 464 Temperature: 1.300000 Total energy: -448.943012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.943012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.268195 (E_RNA) where: Base-Base interactions energy: -331.853 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.975 local terms energy: -119.439714 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -456.230659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.230659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.462577 (E_RNA) where: Base-Base interactions energy: -333.727 where: short stacking energy: -122.527 Base-Backbone interact. energy: 0.390 local terms energy: -125.125607 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -601.562240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.885822 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.001 local terms energy: -166.094716 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -593.671478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.671478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090110 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.159 local terms energy: -161.852132 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -586.829675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.231567 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.049 local terms energy: -154.558209 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -568.448252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.622038 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.016 local terms energy: -147.149875 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.177 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -579.507183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.053437 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.001 local terms energy: -158.040535 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -566.962361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.292507 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.003 local terms energy: -150.356282 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -523.895069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.895069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.155071 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -139.740 Base-Backbone interact. energy: 0.494 local terms energy: -145.566981 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -489.487507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.487507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.307615 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.813 local terms energy: -125.618749 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -455.596936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.596936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.424652 (E_RNA) where: Base-Base interactions energy: -333.650 where: short stacking energy: -122.940 Base-Backbone interact. energy: 0.368 local terms energy: -124.142488 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -464.573114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.573114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.310924 (E_RNA) where: Base-Base interactions energy: -349.369 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.066 local terms energy: -117.875237 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.535368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.535368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806595 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.122 local terms energy: -169.864300 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -600.213259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.213259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321150 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.156 local terms energy: -161.306818 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -592.770056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.770056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.941232 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.009 local terms energy: -169.764547 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -589.009139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.009139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.511581 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.003 local terms energy: -161.678925 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -573.710310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.710310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.070299 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.000 local terms energy: -143.084818 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -575.633598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.258094 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.593 local terms energy: -154.125218 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -45.937 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -525.642775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.883836 (E_RNA) where: Base-Base interactions energy: -391.868 where: short stacking energy: -148.609 Base-Backbone interact. energy: 0.054 local terms energy: -136.068994 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -500.303823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.328637 (E_RNA) where: Base-Base interactions energy: -370.349 where: short stacking energy: -137.586 Base-Backbone interact. energy: -0.119 local terms energy: -131.861439 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -461.754620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.754620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.194345 (E_RNA) where: Base-Base interactions energy: -351.937 where: short stacking energy: -133.495 Base-Backbone interact. energy: -0.530 local terms energy: -116.727823 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -455.253490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.253490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.254932 (E_RNA) where: Base-Base interactions energy: -336.846 where: short stacking energy: -126.859 Base-Backbone interact. energy: 0.527 local terms energy: -123.935712 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -604.121108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.121108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242971 (E_RNA) where: Base-Base interactions energy: -444.111 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.002 local terms energy: -160.129975 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -593.541927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.541927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.704243 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.000 local terms energy: -167.281337 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -582.064670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505836 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.238 local terms energy: -148.884288 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -48.241 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: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -575.265168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.265168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598365 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.586 local terms energy: -152.393359 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -49.678 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: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -563.537034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938380 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.004 local terms energy: -143.287309 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -46.598 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -559.247781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.247781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313394 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.185 local terms energy: -139.690589 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -517.657438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.657438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.759263 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -139.636 Base-Backbone interact. energy: 0.494 local terms energy: -146.858119 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -506.074455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.074455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.537239 (E_RNA) where: Base-Base interactions energy: -378.502 where: short stacking energy: -138.945 Base-Backbone interact. energy: -0.180 local terms energy: -129.855216 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -440.759547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.759547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.502559 (E_RNA) where: Base-Base interactions energy: -322.334 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.248 local terms energy: -125.920256 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -472.811496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.811496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.999788 (E_RNA) where: Base-Base interactions energy: -355.532 where: short stacking energy: -136.927 Base-Backbone interact. energy: -0.165 local terms energy: -122.302549 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -608.239656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.239656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.064612 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.002 local terms energy: -167.462905 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -591.899563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.899563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222364 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.012 local terms energy: -161.734618 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -49.614 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -586.688959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228700 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.077 local terms energy: -160.936050 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -587.967221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.967221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.032966 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.041 local terms energy: -153.578061 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -566.785994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.785994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.659669 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -159.357 Base-Backbone interact. energy: 2.408 local terms energy: -155.841021 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -560.897636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.790221 (E_RNA) where: Base-Base interactions energy: -410.586 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.007 local terms energy: -151.197538 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -49.010 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: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -501.179203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.179203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.978527 (E_RNA) where: Base-Base interactions energy: -362.973 where: short stacking energy: -134.581 Base-Backbone interact. energy: 0.660 local terms energy: -143.665127 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 4.799 (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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -508.790554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.790554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.522470 (E_RNA) where: Base-Base interactions energy: -390.865 where: short stacking energy: -137.777 Base-Backbone interact. energy: 0.427 local terms energy: -124.084276 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -478.873344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.873344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.891275 (E_RNA) where: Base-Base interactions energy: -354.795 where: short stacking energy: -121.926 Base-Backbone interact. energy: 3.314 local terms energy: -128.410708 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -458.596601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.596601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.234585 (E_RNA) where: Base-Base interactions energy: -352.325 where: short stacking energy: -118.621 Base-Backbone interact. energy: -0.900 local terms energy: -112.009525 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -604.208045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.208045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307087 (E_RNA) where: Base-Base interactions energy: -442.822 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.001 local terms energy: -161.538164 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -603.232659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.232659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.371557 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.002 local terms energy: -172.384671 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -48.907 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: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -582.568886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.568886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902099 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.253 local terms energy: -156.642564 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -570.332431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.332431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495020 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.000 local terms energy: -146.806267 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -583.075321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.075321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.466047 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.008 local terms energy: -164.381252 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -520.233384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.233384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.956520 (E_RNA) where: Base-Base interactions energy: -380.079 where: short stacking energy: -137.305 Base-Backbone interact. energy: -0.278 local terms energy: -142.599496 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 2.723 (S_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: 469 Temperature: 1.200000 Total energy: -568.287253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.287253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.675764 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.003 local terms energy: -149.176090 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -496.060829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.060829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.326701 (E_RNA) where: Base-Base interactions energy: -372.500 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.073 local terms energy: -124.753770 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -506.164309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.164309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.972765 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.560 local terms energy: -130.544984 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -449.164472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.164472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.437687 (E_RNA) where: Base-Base interactions energy: -357.121 where: short stacking energy: -127.760 Base-Backbone interact. energy: 3.673 local terms energy: -100.989996 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -33.438 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: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -605.941685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.941685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.246187 (E_RNA) where: Base-Base interactions energy: -448.258 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.001 local terms energy: -157.987260 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -47.278 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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -598.397643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.397643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.691899 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.006 local terms energy: -165.954382 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -602.366303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.831305 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.239 local terms energy: -167.336299 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -576.906924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.378194 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.001 local terms energy: -145.872627 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.594 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: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -576.376473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.376473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.527012 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.009 local terms energy: -152.527162 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -517.122729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.122729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.771636 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.958 local terms energy: -142.794967 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 3.649 (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: 470 Temperature: 1.200000 Total energy: -560.126396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.126396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.834956 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.003 local terms energy: -142.335820 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -47.323 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: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -490.117489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.117489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.074465 (E_RNA) where: Base-Base interactions energy: -353.716 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.268 local terms energy: -142.090763 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -37.566 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: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -499.369161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.369161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.573471 (E_RNA) where: Base-Base interactions energy: -377.185 where: short stacking energy: -139.998 Base-Backbone interact. energy: 1.522 local terms energy: -125.910471 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -432.728257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.728257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.789697 (E_RNA) where: Base-Base interactions energy: -335.628 where: short stacking energy: -105.024 Base-Backbone interact. energy: -0.775 local terms energy: -97.386651 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -605.040226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.040226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.490040 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.291 local terms energy: -160.806705 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.072 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -598.933356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.933356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.365877 (E_RNA) where: Base-Base interactions energy: -432.309 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.002 local terms energy: -167.055169 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -50.010 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: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -583.811501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.811501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.330994 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.001 local terms energy: -153.693098 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -585.710958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100439 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.004 local terms energy: -144.037767 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -48.907 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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -571.504514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.504514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893333 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.001 local terms energy: -145.302159 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -561.553977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.553977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.175622 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.002 local terms energy: -143.312677 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -49.446 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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -509.363844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.363844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.968776 (E_RNA) where: Base-Base interactions energy: -382.075 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.463 local terms energy: -129.430557 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -507.576019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.576019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.511208 (E_RNA) where: Base-Base interactions energy: -378.964 where: short stacking energy: -143.161 Base-Backbone interact. energy: 0.454 local terms energy: -133.863160 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -496.484545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.484545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.312282 (E_RNA) where: Base-Base interactions energy: -375.319 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.563 local terms energy: -125.430566 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 4.828 (S_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: 471 Temperature: 1.350000 Total energy: -442.203819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.203819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.669376 (E_RNA) where: Base-Base interactions energy: -333.540 where: short stacking energy: -122.299 Base-Backbone interact. energy: 3.366 local terms energy: -115.495855 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -598.136869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.136869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.329329 (E_RNA) where: Base-Base interactions energy: -442.597 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.000 local terms energy: -156.245801 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -603.919468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.084939 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.000 local terms energy: -160.645025 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.030 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: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -590.383029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771739 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.041 local terms energy: -160.186996 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -582.212183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.559271 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.007 local terms energy: -155.891192 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -585.570219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.935978 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.050 local terms energy: -151.956250 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -562.619494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.619494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516420 (E_RNA) where: Base-Base interactions energy: -416.946 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.001 local terms energy: -146.569455 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -47.794 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: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -513.957379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.957379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.793471 (E_RNA) where: Base-Base interactions energy: -381.788 where: short stacking energy: -139.668 Base-Backbone interact. energy: 1.294 local terms energy: -137.299671 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -482.065786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.065786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404038 (E_RNA) where: Base-Base interactions energy: -361.633 where: short stacking energy: -136.799 Base-Backbone interact. energy: 2.146 local terms energy: -128.405827 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -498.997296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.997296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.664574 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -138.872 Base-Backbone interact. energy: 1.011 local terms energy: -135.275446 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -428.024218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.024218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.041676 (E_RNA) where: Base-Base interactions energy: -328.283 where: short stacking energy: -117.445 Base-Backbone interact. energy: 1.267 local terms energy: -112.025190 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 11.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -598.005545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.005545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.325636 (E_RNA) where: Base-Base interactions energy: -433.786 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.003 local terms energy: -165.753278 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -592.717756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.717756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003855 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.000 local terms energy: -174.526721 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -607.290438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.290438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.512579 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.176 local terms energy: -168.349312 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -584.246088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.246088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577451 (E_RNA) where: Base-Base interactions energy: -435.162 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.239 local terms energy: -149.175966 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -47.328 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: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -576.548814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041348 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.004 local terms energy: -146.570200 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.941 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: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -568.150860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448401 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.030 local terms energy: -154.598570 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -529.747631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.747631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.156807 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -136.246 Base-Backbone interact. energy: 0.027 local terms energy: -139.767455 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -495.346866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.346866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.194368 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -131.370 Base-Backbone interact. energy: 1.569 local terms energy: -139.340811 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 5.848 (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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -509.834801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.834801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.070007 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -142.723 Base-Backbone interact. energy: -0.060 local terms energy: -123.085048 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -411.458908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.458908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.317110 (E_RNA) where: Base-Base interactions energy: -313.545 where: short stacking energy: -113.917 Base-Backbone interact. energy: -0.800 local terms energy: -104.971596 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -600.942165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.286917 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -172.080 Base-Backbone interact. energy: -0.000 local terms energy: -161.704140 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -591.351947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.351947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.691146 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.001 local terms energy: -154.082040 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -594.496008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.496008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.924728 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.002 local terms energy: -161.143525 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -574.482133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.482133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.990839 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.012 local terms energy: -157.323227 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -579.050372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.050372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.132954 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.083 local terms energy: -145.508798 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -562.753038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.753038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.918712 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.001 local terms energy: -145.395686 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.101 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -507.158250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.158250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.173914 (E_RNA) where: Base-Base interactions energy: -377.770 where: short stacking energy: -128.912 Base-Backbone interact. energy: -0.679 local terms energy: -129.725127 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -37.248 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: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -503.675772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.675772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.000072 (E_RNA) where: Base-Base interactions energy: -361.519 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.438 local terms energy: -148.042831 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -495.222994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.222994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.577640 (E_RNA) where: Base-Base interactions energy: -377.406 where: short stacking energy: -132.973 Base-Backbone interact. energy: 1.071 local terms energy: -121.243350 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -421.381237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.381237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.684115 (E_RNA) where: Base-Base interactions energy: -316.817 where: short stacking energy: -114.785 Base-Backbone interact. energy: 5.263 local terms energy: -116.130063 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -605.698417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.698417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.790417 (E_RNA) where: Base-Base interactions energy: -444.513 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.003 local terms energy: -161.581310 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -607.218426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.218426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526671 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.051 local terms energy: -168.831013 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -598.604729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.604729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.785776 (E_RNA) where: Base-Base interactions energy: -436.260 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.001 local terms energy: -162.524849 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.945 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: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -586.983938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.983938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.250527 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.007 local terms energy: -159.021294 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -577.745564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816183 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.299 local terms energy: -158.410856 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -565.474308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.474308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960397 (E_RNA) where: Base-Base interactions energy: -417.444 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.007 local terms energy: -148.509900 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.980 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: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -529.713156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.713156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.464487 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.909 local terms energy: -139.566962 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -37.148 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -503.769637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.769637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.138356 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -130.932 Base-Backbone interact. energy: -0.375 local terms energy: -127.950004 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -501.981032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.981032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.132459 (E_RNA) where: Base-Base interactions energy: -376.798 where: short stacking energy: -142.562 Base-Backbone interact. energy: 0.905 local terms energy: -133.239831 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -433.333878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.333878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.943867 (E_RNA) where: Base-Base interactions energy: -332.190 where: short stacking energy: -119.483 Base-Backbone interact. energy: -0.329 local terms energy: -107.425075 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -600.720250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.720250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.873362 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.124 local terms energy: -161.900666 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -587.495414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896639 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.015 local terms energy: -161.571289 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.205 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -588.663715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.663715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291140 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.003 local terms energy: -166.610285 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.557 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: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -584.630005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.630005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818504 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.001 local terms energy: -161.417584 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -575.195123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.372284 (E_RNA) where: Base-Base interactions energy: -416.785 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.003 local terms energy: -159.584243 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -50.391 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: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -577.896033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.896033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227784 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.280 local terms energy: -154.758367 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -516.247970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.247970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.030380 (E_RNA) where: Base-Base interactions energy: -377.379 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.948 local terms energy: -138.703986 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -503.512698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.126552 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -133.173 Base-Backbone interact. energy: 1.148 local terms energy: -132.805837 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -498.210526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.210526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.508423 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.284 local terms energy: -128.352037 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 3.298 (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: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -409.935445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.935445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.936371 (E_RNA) where: Base-Base interactions energy: -316.303 where: short stacking energy: -109.994 Base-Backbone interact. energy: 0.843 local terms energy: -103.476969 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -602.191709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.211867 (E_RNA) where: Base-Base interactions energy: -437.694 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.001 local terms energy: -164.517444 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -597.879636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.879636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.058708 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.001 local terms energy: -173.570042 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -588.368792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631566 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.006 local terms energy: -161.034536 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -584.686736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.686736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.412894 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.001 local terms energy: -152.589817 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -566.984306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.178961 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.002 local terms energy: -140.517679 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -569.772146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.721284 (E_RNA) where: Base-Base interactions energy: -412.235 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.069 local terms energy: -158.417223 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -504.146331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.146331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.190214 (E_RNA) where: Base-Base interactions energy: -374.419 where: short stacking energy: -134.614 Base-Backbone interact. energy: -0.187 local terms energy: -133.584755 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -495.954949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.954949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.641527 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -135.706 Base-Backbone interact. energy: -0.065 local terms energy: -129.034275 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -42.427 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: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -479.164748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.164748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.567612 (E_RNA) where: Base-Base interactions energy: -361.369 where: short stacking energy: -129.661 Base-Backbone interact. energy: 0.423 local terms energy: -122.621483 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -406.632107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.632107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.168337 (E_RNA) where: Base-Base interactions energy: -293.297 where: short stacking energy: -117.971 Base-Backbone interact. energy: 0.679 local terms energy: -121.550172 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -601.662938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.662938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.111750 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.001 local terms energy: -163.440332 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -594.183795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.183795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296574 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.035 local terms energy: -173.302578 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -598.044798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.044798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442633 (E_RNA) where: Base-Base interactions energy: -437.049 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.002 local terms energy: -161.391420 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -590.006335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.006335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279399 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.044 local terms energy: -157.472509 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.878 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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -584.711033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.711033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.340487 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.005 local terms energy: -159.291890 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -579.064258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022817 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.212 local terms energy: -159.408111 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -527.618154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.618154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.705863 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.869 local terms energy: -137.520342 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -516.352706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.352706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.827239 (E_RNA) where: Base-Base interactions energy: -387.924 where: short stacking energy: -143.808 Base-Backbone interact. energy: 0.644 local terms energy: -129.546437 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -412.561436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.561436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.923402 (E_RNA) where: Base-Base interactions energy: -308.252 where: short stacking energy: -121.680 Base-Backbone interact. energy: 7.963 local terms energy: -120.634561 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -484.795638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.795638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.293349 (E_RNA) where: Base-Base interactions energy: -377.784 where: short stacking energy: -143.916 Base-Backbone interact. energy: 1.905 local terms energy: -110.415198 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -600.621736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.621736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896270 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.005 local terms energy: -160.787365 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -592.299925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.299925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965877 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.002 local terms energy: -168.016207 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -49.967 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: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -589.399935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.399935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.521041 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.001 local terms energy: -156.892856 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -577.457078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547978 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.004 local terms energy: -149.386484 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -49.646 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: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -572.991384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.991384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.472262 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.042 local terms energy: -158.851652 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -564.994362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.994362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.901532 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.003 local terms energy: -149.017663 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -532.448010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.448010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.133909 (E_RNA) where: Base-Base interactions energy: -393.738 where: short stacking energy: -144.942 Base-Backbone interact. energy: 1.811 local terms energy: -141.206360 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -40.483 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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -499.438664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.438664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414849 (E_RNA) where: Base-Base interactions energy: -372.279 where: short stacking energy: -136.687 Base-Backbone interact. energy: 1.039 local terms energy: -131.175487 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -422.186327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.186327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.033949 (E_RNA) where: Base-Base interactions energy: -326.950 where: short stacking energy: -118.732 Base-Backbone interact. energy: -0.754 local terms energy: -101.329364 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -473.167638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.167638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.320765 (E_RNA) where: Base-Base interactions energy: -360.678 where: short stacking energy: -135.857 Base-Backbone interact. energy: -0.602 local terms energy: -120.041226 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 8.153 (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: 480 Temperature: 0.900000 Total energy: -611.650796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.650796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.942974 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.004 local terms energy: -168.948808 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -592.790580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115461 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -172.193 Base-Backbone interact. energy: 0.265 local terms energy: -163.449374 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -595.505274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.539381 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.001 local terms energy: -164.895836 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.740 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: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -580.187903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.187903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.400724 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.001 local terms energy: -150.270860 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -571.923811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.923811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.214795 (E_RNA) where: Base-Base interactions energy: -422.471 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.045 local terms energy: -151.506245 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -564.805118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.805118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164864 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.011 local terms energy: -144.202048 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -519.977557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.977557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.781033 (E_RNA) where: Base-Base interactions energy: -383.942 where: short stacking energy: -133.874 Base-Backbone interact. energy: 0.164 local terms energy: -137.003607 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -41.923 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: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -506.908730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.908730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.810755 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.329 local terms energy: -142.617996 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -491.899775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.899775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.347194 (E_RNA) where: Base-Base interactions energy: -356.952 where: short stacking energy: -131.100 Base-Backbone interact. energy: 0.870 local terms energy: -143.265199 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 7.447 (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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -413.984974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.984974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.038448 (E_RNA) where: Base-Base interactions energy: -307.048 where: short stacking energy: -107.522 Base-Backbone interact. energy: -0.519 local terms energy: -109.472027 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -611.775064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.775064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.185434 (E_RNA) where: Base-Base interactions energy: -448.977 where: short stacking energy: -176.977 Base-Backbone interact. energy: -0.041 local terms energy: -163.876383 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -601.157854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.157854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.332616 (E_RNA) where: Base-Base interactions energy: -438.262 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.211 local terms energy: -163.015569 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -592.724605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.724605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.210389 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.001 local terms energy: -163.758759 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -49.803 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -588.657846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.657846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.989376 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.290 local terms energy: -161.546093 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -579.434919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.434919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.970752 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.005 local terms energy: -154.403029 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -47.675 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: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -558.717187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892126 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.004 local terms energy: -136.838336 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -47.813 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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -515.550445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.550445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.348110 (E_RNA) where: Base-Base interactions energy: -388.455 where: short stacking energy: -141.976 Base-Backbone interact. energy: -1.416 local terms energy: -126.477123 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -36.690 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: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -496.316264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.316264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.951435 (E_RNA) where: Base-Base interactions energy: -371.479 where: short stacking energy: -144.077 Base-Backbone interact. energy: 0.088 local terms energy: -128.560299 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -496.824850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.824850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.055589 (E_RNA) where: Base-Base interactions energy: -373.220 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.405 local terms energy: -126.430536 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -407.360967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.360967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.630188 (E_RNA) where: Base-Base interactions energy: -309.168 where: short stacking energy: -117.755 Base-Backbone interact. energy: 5.952 local terms energy: -109.414005 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 5.269 (S_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: 482 Temperature: 0.900000 Total energy: -601.935351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.162909 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.002 local terms energy: -162.266683 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -600.761498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.761498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225735 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.041 local terms energy: -165.332180 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -588.769998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.769998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993196 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.042 local terms energy: -161.691666 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -585.620175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.620175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270394 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.008 local terms energy: -157.741772 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.207 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: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -571.553151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.553151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.784019 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.002 local terms energy: -160.059720 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -49.107 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: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -571.617005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.617005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.116653 (E_RNA) where: Base-Base interactions energy: -420.699 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.004 local terms energy: -151.413153 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -528.466945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.466945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.483292 (E_RNA) where: Base-Base interactions energy: -383.605 where: short stacking energy: -143.172 Base-Backbone interact. energy: 0.096 local terms energy: -145.973981 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -42.258 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: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -504.674237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.674237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.987892 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -133.717 Base-Backbone interact. energy: -0.473 local terms energy: -122.792162 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -496.951686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.951686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.204784 (E_RNA) where: Base-Base interactions energy: -372.887 where: short stacking energy: -130.202 Base-Backbone interact. energy: -1.789 local terms energy: -125.529133 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -407.732753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.732753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.249325 (E_RNA) where: Base-Base interactions energy: -301.545 where: short stacking energy: -107.069 Base-Backbone interact. energy: 2.229 local terms energy: -113.932685 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -615.638166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.638166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.067594 (E_RNA) where: Base-Base interactions energy: -445.818 where: short stacking energy: -177.635 Base-Backbone interact. energy: -0.001 local terms energy: -170.249129 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -51.083 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: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -602.546333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.862338 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.002 local terms energy: -164.211172 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -595.710006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.710006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276166 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.001 local terms energy: -166.423492 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -592.395451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479832 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.041 local terms energy: -162.821904 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -576.988966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.988966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361858 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.124 local terms energy: -155.710144 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.548 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: 483 Temperature: 1.150000 Total energy: -571.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.844856 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.002 local terms energy: -148.945208 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -48.567 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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -518.373539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.373539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.942283 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -139.441 Base-Backbone interact. energy: 1.720 local terms energy: -140.875446 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -498.006988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.006988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.446428 (E_RNA) where: Base-Base interactions energy: -368.838 where: short stacking energy: -130.779 Base-Backbone interact. energy: 3.874 local terms energy: -134.483044 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -499.566024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.566024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.089893 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -131.874 Base-Backbone interact. energy: 0.204 local terms energy: -125.306453 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -399.155716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.155716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.911734 (E_RNA) where: Base-Base interactions energy: -298.297 where: short stacking energy: -101.526 Base-Backbone interact. energy: -0.513 local terms energy: -113.101780 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 12.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -607.237903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.237903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.625852 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.001 local terms energy: -172.471359 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -595.828771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.165047 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.002 local terms energy: -163.702981 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -594.131767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.131767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.309820 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.041 local terms energy: -160.215144 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -52.108 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -577.362817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516406 (E_RNA) where: Base-Base interactions energy: -428.960 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.042 local terms energy: -148.514505 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -574.955863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.955863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.354164 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.042 local terms energy: -157.852036 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -567.280424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.280424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657463 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.041 local terms energy: -144.933526 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -46.258 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: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -498.799861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.799861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.556988 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -140.331 Base-Backbone interact. energy: 0.373 local terms energy: -117.628366 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -503.334752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.334752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.011825 (E_RNA) where: Base-Base interactions energy: -385.333 where: short stacking energy: -143.607 Base-Backbone interact. energy: 8.236 local terms energy: -126.915162 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -37.798 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: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -496.305056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.305056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.205769 (E_RNA) where: Base-Base interactions energy: -380.488 where: short stacking energy: -142.495 Base-Backbone interact. energy: 6.931 local terms energy: -127.648312 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -381.453151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.453151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.766103 (E_RNA) where: Base-Base interactions energy: -274.623 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.876 local terms energy: -112.267327 where: bonds (distance) C4'-P energy: -9.090 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -612.053813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.053813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.404640 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.001 local terms energy: -173.029664 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -606.222593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.222593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632882 (E_RNA) where: Base-Base interactions energy: -441.528 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.002 local terms energy: -165.103024 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -589.173420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.173420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.256833 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.002 local terms energy: -163.679223 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.036 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: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -581.284663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.284663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.479727 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.122 local terms energy: -156.144180 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -566.862415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.862415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.126669 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.025 local terms energy: -151.055976 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -557.052401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.052401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138435 (E_RNA) where: Base-Base interactions energy: -406.539 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.003 local terms energy: -151.908506 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -502.892710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.892710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.882730 (E_RNA) where: Base-Base interactions energy: -370.207 where: short stacking energy: -130.880 Base-Backbone interact. energy: 1.224 local terms energy: -135.899986 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -512.612187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.612187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.159381 (E_RNA) where: Base-Base interactions energy: -380.655 where: short stacking energy: -140.228 Base-Backbone interact. energy: -1.737 local terms energy: -131.767408 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -40.046 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: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -477.359751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.359751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.199838 (E_RNA) where: Base-Base interactions energy: -354.232 where: short stacking energy: -133.381 Base-Backbone interact. energy: 1.233 local terms energy: -134.200637 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -374.189479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.189479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.722044 (E_RNA) where: Base-Base interactions energy: -280.387 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.320 local terms energy: -105.015182 where: bonds (distance) C4'-P energy: -10.133 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 11.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -609.420465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.564716 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.000 local terms energy: -171.571968 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -49.463 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: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -598.819341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.819341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.978961 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.163 local terms energy: -163.278964 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -51.314 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: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -590.398482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.398482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.018633 (E_RNA) where: Base-Base interactions energy: -441.926 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.004 local terms energy: -149.089138 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -583.679540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.679540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.238441 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.000 local terms energy: -150.202382 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.426 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: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -581.174186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359594 (E_RNA) where: Base-Base interactions energy: -426.117 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.042 local terms energy: -155.201207 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -49.853 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: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -570.528289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.910830 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.005 local terms energy: -142.263716 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -524.257252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.257252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.363696 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -151.405 Base-Backbone interact. energy: -1.030 local terms energy: -140.183774 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -498.727014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.727014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.080883 (E_RNA) where: Base-Base interactions energy: -379.481 where: short stacking energy: -138.727 Base-Backbone interact. energy: 0.247 local terms energy: -122.847610 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -486.212649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.212649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.786083 (E_RNA) where: Base-Base interactions energy: -357.429 where: short stacking energy: -131.825 Base-Backbone interact. energy: 2.943 local terms energy: -134.300304 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -373.223840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.223840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.089924 (E_RNA) where: Base-Base interactions energy: -286.239 where: short stacking energy: -108.791 Base-Backbone interact. energy: -0.713 local terms energy: -100.137707 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -22.992 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: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -600.595230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.595230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782204 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.001 local terms energy: -161.438241 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -597.828507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.828507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.880262 (E_RNA) where: Base-Base interactions energy: -433.034 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.001 local terms energy: -164.845091 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -592.977191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.977191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.154416 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.004 local terms energy: -165.523748 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -50.860 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: 487 Temperature: 1.050000 Total energy: -580.669402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.669402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.990088 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.001 local terms energy: -150.578027 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -48.503 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -572.734013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.734013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029791 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.001 local terms energy: -151.157566 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.215 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: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -571.400630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.400630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718454 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.025 local terms energy: -136.202878 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -522.930230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.930230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.572663 (E_RNA) where: Base-Base interactions energy: -387.061 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.424 local terms energy: -137.087503 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -467.829713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.829713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.112833 (E_RNA) where: Base-Base interactions energy: -364.580 where: short stacking energy: -133.107 Base-Backbone interact. energy: 1.944 local terms energy: -108.476513 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 3.283 (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: 487 Temperature: 1.300000 Total energy: -480.753271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.753271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.789932 (E_RNA) where: Base-Base interactions energy: -360.170 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.749 local terms energy: -120.871519 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -392.967935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.967935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.255972 (E_RNA) where: Base-Base interactions energy: -298.267 where: short stacking energy: -107.720 Base-Backbone interact. energy: 4.859 local terms energy: -104.848239 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -605.418289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.418289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817122 (E_RNA) where: Base-Base interactions energy: -442.220 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.004 local terms energy: -163.892573 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -601.700612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177781 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.000 local terms energy: -162.126092 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -587.512632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.725968 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.001 local terms energy: -162.805263 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -581.022205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.022205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773235 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.575 local terms energy: -156.309944 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -585.114878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184487 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.125 local terms energy: -151.636091 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -570.929920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.171857 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.157 local terms energy: -153.125236 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -47.182 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: 488 Temperature: 1.200000 Total energy: -526.656313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.656313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.357356 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.851 local terms energy: -131.740132 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -475.318858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.318858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.250922 (E_RNA) where: Base-Base interactions energy: -359.069 where: short stacking energy: -127.842 Base-Backbone interact. energy: -0.008 local terms energy: -119.174012 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -488.372148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.372148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.355192 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -130.535 Base-Backbone interact. energy: 1.716 local terms energy: -132.924362 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -365.237938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.237938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.234228 (E_RNA) where: Base-Base interactions energy: -265.018 where: short stacking energy: -99.114 Base-Backbone interact. energy: 10.912 local terms energy: -122.128620 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 10.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -601.529214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.546749 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.001 local terms energy: -162.923865 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -598.613995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892900 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.001 local terms energy: -153.477547 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.633 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: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -587.412841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.412841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826702 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.015 local terms energy: -157.828228 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -583.902201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.902201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.321110 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.042 local terms energy: -153.003428 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.852 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: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -581.627325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.627325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678849 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.013 local terms energy: -151.427966 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.215 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -567.361446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.361446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896955 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.002 local terms energy: -150.924599 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -523.481766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.555346 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -143.573 Base-Backbone interact. energy: 0.512 local terms energy: -131.082866 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -520.310666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.310666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.324057 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -137.412 Base-Backbone interact. energy: -0.752 local terms energy: -136.671845 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -472.749669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.749669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.098090 (E_RNA) where: Base-Base interactions energy: -362.336 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.696 local terms energy: -111.065431 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -392.014257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.014257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.777339 (E_RNA) where: Base-Base interactions energy: -278.524 where: short stacking energy: -103.558 Base-Backbone interact. energy: -0.157 local terms energy: -122.096404 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -606.826133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.826133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.112703 (E_RNA) where: Base-Base interactions energy: -439.163 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.001 local terms energy: -167.949029 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -601.469552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.166618 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -162.899708 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -592.367198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.367198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579199 (E_RNA) where: Base-Base interactions energy: -447.981 where: short stacking energy: -174.153 Base-Backbone interact. energy: -0.001 local terms energy: -144.597628 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -581.041209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.318979 (E_RNA) where: Base-Base interactions energy: -431.968 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.000 local terms energy: -150.720174 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -572.008966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.139087 (E_RNA) where: Base-Base interactions energy: -419.529 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.016 local terms energy: -152.594506 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -574.675989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.675989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.073689 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.221 local terms energy: -148.865932 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -50.122 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: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -498.150769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.150769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789170 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -131.936 Base-Backbone interact. energy: 0.378 local terms energy: -134.369581 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -37.672 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: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -512.757017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.757017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.087469 (E_RNA) where: Base-Base interactions energy: -379.513 where: short stacking energy: -149.897 Base-Backbone interact. energy: 2.296 local terms energy: -136.869812 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -458.872836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.872836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.747040 (E_RNA) where: Base-Base interactions energy: -339.711 where: short stacking energy: -125.962 Base-Backbone interact. energy: -0.425 local terms energy: -123.610857 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 4.874 (S_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: 490 Temperature: 1.350000 Total energy: -382.848800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.848800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.128608 (E_RNA) where: Base-Base interactions energy: -286.132 where: short stacking energy: -109.931 Base-Backbone interact. energy: 11.009 local terms energy: -115.005433 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -599.920480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.920480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936128 (E_RNA) where: Base-Base interactions energy: -443.249 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.252 local terms energy: -156.435209 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -595.606175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.799756 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.156 local terms energy: -159.560036 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -51.281 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -590.348217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.436087 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.042 local terms energy: -149.620268 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -579.983269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.983269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226378 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.002 local terms energy: -149.680490 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -577.480831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.480831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044571 (E_RNA) where: Base-Base interactions energy: -424.317 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.045 local terms energy: -155.391797 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -575.717212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.717212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.128522 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.041 local terms energy: -148.583189 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -519.914365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.914365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.891472 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -145.095 Base-Backbone interact. energy: -1.271 local terms energy: -132.974703 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -37.178 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: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -508.109980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.109980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.887582 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -134.532 Base-Backbone interact. energy: 2.551 local terms energy: -127.177741 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -40.122 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: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -482.035760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.035760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.615480 (E_RNA) where: Base-Base interactions energy: -347.373 where: short stacking energy: -120.070 Base-Backbone interact. energy: -0.088 local terms energy: -136.154850 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -35.229 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -364.245685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.245685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.556122 (E_RNA) where: Base-Base interactions energy: -288.672 where: short stacking energy: -107.491 Base-Backbone interact. energy: 1.013 local terms energy: -82.897389 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -602.038175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.038175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129285 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.006 local terms energy: -159.315862 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -596.118399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.461091 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.042 local terms energy: -169.551347 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -49.738 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: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -584.313280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.313280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.803304 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.049 local terms energy: -155.640442 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -583.208832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.208832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326108 (E_RNA) where: Base-Base interactions energy: -417.965 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.211 local terms energy: -165.149994 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.910 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: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -569.997942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.782749 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.005 local terms energy: -153.059181 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -576.395885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.395885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676763 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.001 local terms energy: -153.379316 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.423 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: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -512.704684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.704684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.027439 (E_RNA) where: Base-Base interactions energy: -381.539 where: short stacking energy: -137.859 Base-Backbone interact. energy: 0.119 local terms energy: -131.607499 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -509.781269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.781269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.256387 (E_RNA) where: Base-Base interactions energy: -382.878 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.128 local terms energy: -130.250496 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -466.049173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.049173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.784796 (E_RNA) where: Base-Base interactions energy: -350.323 where: short stacking energy: -131.893 Base-Backbone interact. energy: 0.217 local terms energy: -124.679444 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -354.014820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.014820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.736438 (E_RNA) where: Base-Base interactions energy: -269.063 where: short stacking energy: -98.150 Base-Backbone interact. energy: 11.364 local terms energy: -107.037488 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 10.722 (S_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: 493 Temperature: 0.900000 Total energy: -599.969580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.969580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091026 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.000 local terms energy: -162.364834 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -50.693 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: 493 Temperature: 0.950000 Total energy: -599.493280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.493280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927146 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.001 local terms energy: -159.849280 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.353 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: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -597.698577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.698577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.974097 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.006 local terms energy: -161.208636 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.973 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: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -579.498284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.498284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177912 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.002 local terms energy: -153.687287 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -572.920640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.407539 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.004 local terms energy: -145.881040 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -571.702818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.702818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459819 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.001 local terms energy: -149.542709 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -49.784 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: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -509.104897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.104897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.887087 (E_RNA) where: Base-Base interactions energy: -372.211 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.495 local terms energy: -138.180413 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 1.782 (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: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -506.463446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.463446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.888858 (E_RNA) where: Base-Base interactions energy: -385.005 where: short stacking energy: -142.190 Base-Backbone interact. energy: 3.366 local terms energy: -125.249604 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -466.776314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.776314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.178844 (E_RNA) where: Base-Base interactions energy: -357.346 where: short stacking energy: -130.229 Base-Backbone interact. energy: 2.899 local terms energy: -115.732032 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -370.551937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.551937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.506560 (E_RNA) where: Base-Base interactions energy: -292.571 where: short stacking energy: -98.894 Base-Backbone interact. energy: -0.727 local terms energy: -87.208954 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 9.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -606.015347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.015347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.442328 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.001 local terms energy: -170.676897 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -598.490095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.490095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118414 (E_RNA) where: Base-Base interactions energy: -442.654 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.041 local terms energy: -156.423182 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.172 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -586.709811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.709811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.564226 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.003 local terms energy: -163.435755 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -575.747470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.747470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852870 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.489 local terms energy: -152.544053 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -578.733846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.733846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064766 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.003 local terms energy: -146.257660 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.102 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: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -558.122350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.122350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.773137 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.001 local terms energy: -138.419658 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -531.310455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.310455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917517 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -141.988 Base-Backbone interact. energy: 0.162 local terms energy: -140.961344 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -494.747850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.747850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.491679 (E_RNA) where: Base-Base interactions energy: -387.753 where: short stacking energy: -141.394 Base-Backbone interact. energy: 7.581 local terms energy: -117.319224 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 2.744 (S_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: 494 Temperature: 1.300000 Total energy: -387.156772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.156772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.899096 (E_RNA) where: Base-Base interactions energy: -289.567 where: short stacking energy: -106.531 Base-Backbone interact. energy: 2.581 local terms energy: -111.912786 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 11.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -440.208138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.208138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.834733 (E_RNA) where: Base-Base interactions energy: -327.775 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.104 local terms energy: -123.955101 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 11.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -611.105968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.105968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.460102 (E_RNA) where: Base-Base interactions energy: -445.270 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.486 local terms energy: -165.703705 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -598.674884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.674884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843759 (E_RNA) where: Base-Base interactions energy: -439.994 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.000 local terms energy: -158.849554 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -588.791816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.791816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.174873 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -173.601 Base-Backbone interact. energy: -0.017 local terms energy: -149.237442 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -583.293739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.293739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678623 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.529 local terms energy: -154.929544 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -573.061589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.061589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437337 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.052 local terms energy: -152.349677 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -552.860929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.169105 (E_RNA) where: Base-Base interactions energy: -414.866 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.402 local terms energy: -140.899658 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.999 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -520.158523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.158523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.824329 (E_RNA) where: Base-Base interactions energy: -386.853 where: short stacking energy: -145.727 Base-Backbone interact. energy: 1.941 local terms energy: -135.912585 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -505.520745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.520745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.192142 (E_RNA) where: Base-Base interactions energy: -380.326 where: short stacking energy: -130.295 Base-Backbone interact. energy: -1.019 local terms energy: -130.847500 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -38.503 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: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -445.453182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.453182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.809400 (E_RNA) where: Base-Base interactions energy: -343.365 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.232 local terms energy: -104.212688 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -9.288 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -451.315166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.315166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.144371 (E_RNA) where: Base-Base interactions energy: -343.382 where: short stacking energy: -123.622 Base-Backbone interact. energy: -0.426 local terms energy: -112.336949 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -600.802114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.802114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540858 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.005 local terms energy: -164.923669 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.739 (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: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -609.022843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.133469 (E_RNA) where: Base-Base interactions energy: -439.445 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.001 local terms energy: -169.688126 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -580.631299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.631299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.303845 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.005 local terms energy: -154.942941 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -48.959 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: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -595.057676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348097 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.238 local terms energy: -159.745942 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -586.002132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.002132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.379171 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.281 local terms energy: -155.218463 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -557.204986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.204986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869485 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.281 local terms energy: -150.275983 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -498.957025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.957025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723271 (E_RNA) where: Base-Base interactions energy: -376.826 where: short stacking energy: -140.695 Base-Backbone interact. energy: 0.236 local terms energy: -127.132996 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -493.550589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.550589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.834746 (E_RNA) where: Base-Base interactions energy: -365.826 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.192 local terms energy: -132.817471 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -465.312692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.312692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.549053 (E_RNA) where: Base-Base interactions energy: -355.659 where: short stacking energy: -121.694 Base-Backbone interact. energy: 0.466 local terms energy: -112.355659 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -461.436991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.436991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.040909 (E_RNA) where: Base-Base interactions energy: -348.418 where: short stacking energy: -131.044 Base-Backbone interact. energy: 5.764 local terms energy: -123.386666 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -602.012846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.012846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.225608 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.005 local terms energy: -164.189594 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -594.491690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.491690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681682 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.081 local terms energy: -170.060239 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -602.809566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.809566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.908245 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.000 local terms energy: -160.245706 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -581.233353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.233353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502454 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.618 local terms energy: -152.655367 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -575.252118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.828586 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.569 local terms energy: -161.139862 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -564.987474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.288371 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.004 local terms energy: -141.751165 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -527.103000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.103000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.944399 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.379 local terms energy: -145.744616 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -510.290999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.290999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.852093 (E_RNA) where: Base-Base interactions energy: -383.501 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.194 local terms energy: -127.156948 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.600 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: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -453.226468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.226468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.150911 (E_RNA) where: Base-Base interactions energy: -342.238 where: short stacking energy: -119.000 Base-Backbone interact. energy: -0.559 local terms energy: -112.354197 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -461.364927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.364927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.423046 (E_RNA) where: Base-Base interactions energy: -348.267 where: short stacking energy: -128.313 Base-Backbone interact. energy: 1.217 local terms energy: -115.373349 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -605.482174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.482174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.826455 (E_RNA) where: Base-Base interactions energy: -440.127 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.001 local terms energy: -165.698596 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -595.928114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.928114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889312 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.002 local terms energy: -160.242793 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -590.469971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559766 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.002 local terms energy: -149.527955 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -578.080373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245440 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.387 local terms energy: -160.204482 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -575.104105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.104105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.264941 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.008 local terms energy: -141.393463 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -555.424587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.424587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.077278 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.003 local terms energy: -140.437692 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -506.699287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.699287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.030279 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -134.260 Base-Backbone interact. energy: 2.143 local terms energy: -136.728426 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -36.457 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: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -504.337947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.337947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.905762 (E_RNA) where: Base-Base interactions energy: -378.497 where: short stacking energy: -132.925 Base-Backbone interact. energy: -0.866 local terms energy: -127.543140 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -484.149440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.149440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.162323 (E_RNA) where: Base-Base interactions energy: -360.465 where: short stacking energy: -128.100 Base-Backbone interact. energy: 0.025 local terms energy: -124.722196 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -479.714659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.714659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.426609 (E_RNA) where: Base-Base interactions energy: -352.820 where: short stacking energy: -128.019 Base-Backbone interact. energy: 0.818 local terms energy: -130.423727 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -37.123 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: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -603.775325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.775325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089351 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.002 local terms energy: -168.819520 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -602.282519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.282519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.792552 (E_RNA) where: Base-Base interactions energy: -441.892 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.001 local terms energy: -160.899811 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.414 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: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -585.102719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.102719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.268780 (E_RNA) where: Base-Base interactions energy: -427.278 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.003 local terms energy: -157.987175 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -577.204036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.717860 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.004 local terms energy: -145.978877 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -574.566834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.660408 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.156 local terms energy: -153.164482 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -51.778 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: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -576.143451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663008 (E_RNA) where: Base-Base interactions energy: -427.724 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.000 local terms energy: -149.755576 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.520 (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: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -519.488457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.488457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.334617 (E_RNA) where: Base-Base interactions energy: -378.926 where: short stacking energy: -137.336 Base-Backbone interact. energy: 0.987 local terms energy: -142.395251 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -475.013808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.013808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.185716 (E_RNA) where: Base-Base interactions energy: -349.407 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.161 local terms energy: -127.617670 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -491.022566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.022566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.357085 (E_RNA) where: Base-Base interactions energy: -367.176 where: short stacking energy: -133.093 Base-Backbone interact. energy: 0.106 local terms energy: -127.286914 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 3.335 (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: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -469.291981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.368390 (E_RNA) where: Base-Base interactions energy: -343.935 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.085 local terms energy: -129.347670 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -35.094 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: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -609.465323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.465323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.630633 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.001 local terms energy: -171.434356 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -51.991 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: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -596.517851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.517851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257079 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -172.961 Base-Backbone interact. energy: -0.001 local terms energy: -161.188401 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -588.163254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.163254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515591 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.001 local terms energy: -160.034834 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -50.709 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: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -584.254728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.254728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.685023 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.002 local terms energy: -152.341459 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -572.792336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.792336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125670 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.002 local terms energy: -141.850418 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -17.500 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -579.343848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.343848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767080 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.041 local terms energy: -146.197386 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -46.903 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -494.261504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.261504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.816212 (E_RNA) where: Base-Base interactions energy: -372.528 where: short stacking energy: -130.668 Base-Backbone interact. energy: 0.148 local terms energy: -122.435682 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -493.794902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.794902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.165908 (E_RNA) where: Base-Base interactions energy: -364.057 where: short stacking energy: -135.742 Base-Backbone interact. energy: 2.402 local terms energy: -133.510801 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -485.609114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.609114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.792767 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -136.532 Base-Backbone interact. energy: 0.418 local terms energy: -120.176290 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -459.615645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.615645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.917207 (E_RNA) where: Base-Base interactions energy: -360.258 where: short stacking energy: -129.800 Base-Backbone interact. energy: -0.300 local terms energy: -102.359212 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -30.642 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: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -607.396851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.396851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.478108 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.004 local terms energy: -166.955267 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -592.160268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002148 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.541 local terms energy: -165.410441 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -593.918604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.132630 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.631 local terms energy: -160.696306 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -583.987441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245995 (E_RNA) where: Base-Base interactions energy: -430.448 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.003 local terms energy: -153.795014 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -573.158813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.467275 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.003 local terms energy: -150.989247 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -47.777 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: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -563.919462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441014 (E_RNA) where: Base-Base interactions energy: -409.471 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.008 local terms energy: -154.962015 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -48.288 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: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -506.968890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.968890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.544687 (E_RNA) where: Base-Base interactions energy: -387.570 where: short stacking energy: -138.593 Base-Backbone interact. energy: 1.611 local terms energy: -121.586255 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -507.045115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.045115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.085561 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -132.266 Base-Backbone interact. energy: 2.282 local terms energy: -133.475187 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -486.712205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.712205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.422687 (E_RNA) where: Base-Base interactions energy: -359.023 where: short stacking energy: -131.130 Base-Backbone interact. energy: -0.060 local terms energy: -130.340042 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -466.616896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.616896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.781791 (E_RNA) where: Base-Base interactions energy: -350.560 where: short stacking energy: -129.973 Base-Backbone interact. energy: -0.422 local terms energy: -118.799105 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14453001 moves confirmed later: 14652641 all moves confirmed: 29105642 percent of confirmed moves: 3.638205 current total energy: -559.712589 recalc. total energy: -559.712589 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14215352 moves confirmed later: 14412950 all moves confirmed: 28628302 percent of confirmed moves: 3.578538 current total energy: -560.073719 recalc. total energy: -560.073719 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14239858 moves confirmed later: 14432970 all moves confirmed: 28672828 percent of confirmed moves: 3.584103 current total energy: -530.741467 recalc. total energy: -530.741467 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14154609 moves confirmed later: 14352021 all moves confirmed: 28506630 percent of confirmed moves: 3.563329 current total energy: -526.736038 recalc. total energy: -526.736038 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14319342 moves confirmed later: 14505742 all moves confirmed: 28825084 percent of confirmed moves: 3.603136 current total energy: -537.974752 recalc. total energy: -537.974752 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14361737 moves confirmed later: 14554238 all moves confirmed: 28915975 percent of confirmed moves: 3.614497 current total energy: -525.689698 recalc. total energy: -525.689698 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16633811 moves confirmed later: 16884260 all moves confirmed: 33518071 percent of confirmed moves: 4.189759 current total energy: -457.480111 recalc. total energy: -457.480111 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 17337032 moves confirmed later: 17604890 all moves confirmed: 34941922 percent of confirmed moves: 4.367740 current total energy: -424.220142 recalc. total energy: -424.220142 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 17856830 moves confirmed later: 18123248 all moves confirmed: 35980078 percent of confirmed moves: 4.497510 current total energy: -400.395691 recalc. total energy: -400.395691 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 16172020 moves confirmed later: 16417459 all moves confirmed: 32589479 percent of confirmed moves: 4.073685 current total energy: -374.723704 recalc. total energy: -374.723704 out arg RESULTS//1/ID_550-8f4cb65e_01 Time of doing 8000000 iterations: 8432.105 seconds